CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186251 (2528085)

Formula C₄₄H₅₆FN₇O₁₃S

MW 942.03

InChIKey BWMVPKKLGXJKDN-SYTYCSRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 20

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -2.37

logP 1.2511

PSA 314.7

MR 243.735

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.88779

PM7_Total_Energy_ev -11946.17324

PM7_Electronic_Energy_ev -158124.01384

PM7_Dipole_Debye 8.01105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 768.62

PM7_COSMO_Volue_cubic_ang 1100.48

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.0936807614341824

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-[4-[(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbenzoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)C)CC(C)C)C)SC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Sc2ccc(cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCN(CC2)c2cc3c(cc2F)c(=O)c(cn3C2CC2)C(=O)O)C)CC(C)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C44H56FN7O13S/c1-21(2)15-30(49-34(54)18-46-39(59)22(3)47-40(60)24-5-9-26(10-6-24)66-44-38(58)37(57)36(56)33(20-53)65-44)41(61)48-23(4)42(62)51-13-11-50(12-14-51)32-17-31-27(16-29(32)45)35(55)28(43(63)64)19-52(31)25-7-8-25/h5-6,9-10,16-17,19,21-23,25,30,33,36-38,44,53,56-58H,7-8,11-15,18,20H2,1-4H3,(H,46,59)(H,47,60)(H,48,61)(H,49,54)(H,63,64)/f/h46-49,63H

InChI_3D 1S/C44H56FN7O13S/c1-21(2)15-30(49-34(54)18-46-39(59)22(3)47-40(60)24-5-9-26(10-6-24)66-44-38(58)37(57)36(56)33(20-53)65-44)41(61)48-23(4)42(62)51-13-11-50(12-14-51)32-17-31-27(16-29(32)45)35(55)28(43(63)64)19-52(31)25-7-8-25/h5-6,9-10,16-17,19,21-23,25,30,33,36-38,44,53,56-58H,7-8,11-15,18,20H2,1-4H3,(H,46,59)(H,47,60)(H,48,61)(H,49,54)(H,63,64)/t22-,23-,30-,33+,36-,37-,38+,44-/m0/s1

AuxInfo 1/1/N:36,37,35,34,1,2,22,23,3,4,24,25,26,27,40,5,6,38,13,39,44,42,41,8,28,12,7,15,11,43,9,10,32,19,14,30,29,31,20,16,21,18,17,33,65,49,48,50,51,46,47,45,64,56,52,62,61,63,57,53,58,55,54,60,59,66/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(63,64)/F:36,37,35,34,1,2,22,23,3,4,24,25,26,27,40,5,6,38,13,39,44,42,41,8,28,12,7,15,11,43,9,10,32,19,14,30,29,31,20,16,21,18,17,33,65,49,48,50,51,46,47,45,64,56,52,62,61,63,57,53,58,55,60,54,59,66/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;;s7;d13s14;s8;s15;;;;;;s22;;;s24;s25;s22s23;;s29;s29;s30;s31;;;;;s19;s32;;s18s34;s20s35;s21s40;s36s37s40;s9s13s28;s10s24s25;s18s26s27;s16s42;s20s38;s21s41;s19s43;d14;d16;d17;d18;d19;d20;d21;s32s33;s17;s29;s30;s31;s39;s11;s12s33;s1;s2;s3;s4;s5;s6;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s48;s49;s50;s51;s60;s61;s62;s63;s64;/rC:-10.9918,7.845,0;-12.7267,7.8399,0;-10.9947,8.8502,0;-12.7297,8.8451,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-11.8578,7.3449,0;1.7414,1.0089,0;0,1.0089,0;;-11.8637,9.3553,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-11.8548,6.3449,0;4.3437,-.5122,0;-3.4789,3.0037,0;-7.4818,3.9919,0;-9.9844,4.8505,0;-4.9792,3.1332,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-9.6718,11.9719,0;-10.3117,12.7404,0;-10.0121,11.0315,0;-11.3018,12.5668,0;-11.0021,10.8579,0;-3.4848,5.0037,0;-11.9843,4.8446,0;-6.9733,1.1273,0;-5.9704,.1303,0;-8.4818,3.9889,0;-13.0237,12.8792,0;-5.9763,2.1303,0;-3.4818,4.0037,0;-10.9844,4.8475,0;-5.9792,3.1303,0;-5.9733,1.1303,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-10.9873,5.8475,0;-9.4818,3.9859,0;-4.4818,4.0007,0;-6.9792,3.1273,0;2.5983,-1.5053,0;-12.7194,5.8424,0;4.3381,-1.5121,0;-4.3434,2.5011,0;-6.9844,4.8594,0;-9.4869,5.718,0;-4.4767,2.2687,0;-11.652,11.6247,0;5.2125,-.017,0;-8.1563,11.0968,0;-8.7936,13.611,0;-10.0121,10.0315,0;-14.0076,13.0576,0;-.8653,-.5013,0;-11.8667,10.3553,0;-10.5584,7.5957,0;-13.1587,7.588,0;-10.5617,9.1002,0;-13.1642,9.0925,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-9.3497,12.3543,0;-10.4818,13.2106,0;-9.5196,10.9451,0;-11.3003,13.0668,0;-10.8307,10.3882,0;-3.9848,5.0022,0;-2.9848,5.0052,0;-3.4863,5.5037,0;-11.9858,5.3446,0;-11.9829,4.3446,0;-12.4843,4.8431,0;-6.9748,1.6273,0;-6.9718,.6273,0;-7.4733,1.1258,0;-6.4704,.1288,0;-5.4704,.1318,0;-5.9689,-.3697,0;-8.4833,4.4889,0;-8.4803,3.4889,0;-12.9344,13.3711,0;-13.1129,12.3872,0;-6.4763,2.1288,0;-5.4763,2.1318,0;-2.9818,4.0052,0;-10.9829,4.3475,0;-5.9807,3.6303,0;-5.4733,1.1318,0;-10.555,6.0988,0;-9.7305,3.5522,0;-4.7331,4.433,0;-7.228,2.6936,0;5.6441,-.2695,0;-7.7233,11.3468,0;-8.7921,14.111,0;-9.579,9.7815,0;-14.1763,13.5283,0;

Duplicates CHEMBL5186251

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186251.sdf

Formula	C₄₄H₅₆FN₇O₁₃S
MW	942.03
InChIKey	BWMVPKKLGXJKDN-SYTYCSRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	20
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-2.37
logP	1.2511
PSA	314.7
MR	243.735
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.88779
PM7_Total_Energy_ev	-11946.17324
PM7_Electronic_Energy_ev	-158124.01384
PM7_Dipole_Debye	8.01105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	768.62
PM7_COSMO_Volue_cubic_ang	1100.48
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.0936807614341824
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[4-[(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbenzoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)C)CC(C)C)C)SC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Sc2ccc(cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCN(CC2)c2cc3c(cc2F)c(=O)c(cn3C2CC2)C(=O)O)C)CC(C)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C44H56FN7O13S/c1-21(2)15-30(49-34(54)18-46-39(59)22(3)47-40(60)24-5-9-26(10-6-24)66-44-38(58)37(57)36(56)33(20-53)65-44)41(61)48-23(4)42(62)51-13-11-50(12-14-51)32-17-31-27(16-29(32)45)35(55)28(43(63)64)19-52(31)25-7-8-25/h5-6,9-10,16-17,19,21-23,25,30,33,36-38,44,53,56-58H,7-8,11-15,18,20H2,1-4H3,(H,46,59)(H,47,60)(H,48,61)(H,49,54)(H,63,64)/f/h46-49,63H
InChI_3D	1S/C44H56FN7O13S/c1-21(2)15-30(49-34(54)18-46-39(59)22(3)47-40(60)24-5-9-26(10-6-24)66-44-38(58)37(57)36(56)33(20-53)65-44)41(61)48-23(4)42(62)51-13-11-50(12-14-51)32-17-31-27(16-29(32)45)35(55)28(43(63)64)19-52(31)25-7-8-25/h5-6,9-10,16-17,19,21-23,25,30,33,36-38,44,53,56-58H,7-8,11-15,18,20H2,1-4H3,(H,46,59)(H,47,60)(H,48,61)(H,49,54)(H,63,64)/t22-,23-,30-,33+,36-,37-,38+,44-/m0/s1
AuxInfo	1/1/N:36,37,35,34,1,2,22,23,3,4,24,25,26,27,40,5,6,38,13,39,44,42,41,8,28,12,7,15,11,43,9,10,32,19,14,30,29,31,20,16,21,18,17,33,65,49,48,50,51,46,47,45,64,56,52,62,61,63,57,53,58,55,54,60,59,66/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(63,64)/F:36,37,35,34,1,2,22,23,3,4,24,25,26,27,40,5,6,38,13,39,44,42,41,8,28,12,7,15,11,43,9,10,32,19,14,30,29,31,20,16,21,18,17,33,65,49,48,50,51,46,47,45,64,56,52,62,61,63,57,53,58,55,60,54,59,66/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;;s7;d13s14;s8;s15;;;;;;s22;;;s24;s25;s22s23;;s29;s29;s30;s31;;;;;s19;s32;;s18s34;s20s35;s21s40;s36s37s40;s9s13s28;s10s24s25;s18s26s27;s16s42;s20s38;s21s41;s19s43;d14;d16;d17;d18;d19;d20;d21;s32s33;s17;s29;s30;s31;s39;s11;s12s33;s1;s2;s3;s4;s5;s6;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s48;s49;s50;s51;s60;s61;s62;s63;s64;/rC:-10.9918,7.845,0;-12.7267,7.8399,0;-10.9947,8.8502,0;-12.7297,8.8451,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-11.8578,7.3449,0;1.7414,1.0089,0;0,1.0089,0;;-11.8637,9.3553,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-11.8548,6.3449,0;4.3437,-.5122,0;-3.4789,3.0037,0;-7.4818,3.9919,0;-9.9844,4.8505,0;-4.9792,3.1332,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-9.6718,11.9719,0;-10.3117,12.7404,0;-10.0121,11.0315,0;-11.3018,12.5668,0;-11.0021,10.8579,0;-3.4848,5.0037,0;-11.9843,4.8446,0;-6.9733,1.1273,0;-5.9704,.1303,0;-8.4818,3.9889,0;-13.0237,12.8792,0;-5.9763,2.1303,0;-3.4818,4.0037,0;-10.9844,4.8475,0;-5.9792,3.1303,0;-5.9733,1.1303,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-10.9873,5.8475,0;-9.4818,3.9859,0;-4.4818,4.0007,0;-6.9792,3.1273,0;2.5983,-1.5053,0;-12.7194,5.8424,0;4.3381,-1.5121,0;-4.3434,2.5011,0;-6.9844,4.8594,0;-9.4869,5.718,0;-4.4767,2.2687,0;-11.652,11.6247,0;5.2125,-.017,0;-8.1563,11.0968,0;-8.7936,13.611,0;-10.0121,10.0315,0;-14.0076,13.0576,0;-.8653,-.5013,0;-11.8667,10.3553,0;-10.5584,7.5957,0;-13.1587,7.588,0;-10.5617,9.1002,0;-13.1642,9.0925,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-9.3497,12.3543,0;-10.4818,13.2106,0;-9.5196,10.9451,0;-11.3003,13.0668,0;-10.8307,10.3882,0;-3.9848,5.0022,0;-2.9848,5.0052,0;-3.4863,5.5037,0;-11.9858,5.3446,0;-11.9829,4.3446,0;-12.4843,4.8431,0;-6.9748,1.6273,0;-6.9718,.6273,0;-7.4733,1.1258,0;-6.4704,.1288,0;-5.4704,.1318,0;-5.9689,-.3697,0;-8.4833,4.4889,0;-8.4803,3.4889,0;-12.9344,13.3711,0;-13.1129,12.3872,0;-6.4763,2.1288,0;-5.4763,2.1318,0;-2.9818,4.0052,0;-10.9829,4.3475,0;-5.9807,3.6303,0;-5.4733,1.1318,0;-10.555,6.0988,0;-9.7305,3.5522,0;-4.7331,4.433,0;-7.228,2.6936,0;5.6441,-.2695,0;-7.7233,11.3468,0;-8.7921,14.111,0;-9.579,9.7815,0;-14.1763,13.5283,0;
Duplicates	CHEMBL5186251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186251.sdf