CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190615_t1 (2532858)

Formula C₄₂H₄₈FN₇O₆S

MW 797.94

InChIKey QDXSHDCLQRIZFN-GFSOHRKMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.68

logP 4.7498

PSA 220.78

MR 221.842

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.528

PM7_Total_Energy_ev -9524.20567

PM7_Electronic_Energy_ev -124973.6876

PM7_Dipole_Debye 9.30657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 652.59

PM7_COSMO_Volue_cubic_ang 974.59

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 7.024

PM7_Global_Hardness_ev 3.512

PM7_Global_Softness_ev 0.2847380410022779

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.878

PM7_Electrophilicity_ev 2.837029612756264

OPENEYE_Name (5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[4-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-4-oxo-butyl]-4-methyl-2-methylene-pyrrole-3-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCNC(=O)c4c(c(=Cc5c6cc(ccc6[nH]c5O)F)[nH]c4=C)C)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C42H48FN7O6S/c1-22-32(18-30-29-16-27(43)13-14-31(29)48-38(30)53)47-23(2)35(22)40(55)44-15-7-8-34(52)49-37(42(4,5)6)41(56)50-20-28(51)17-33(50)39(54)45-19-25-9-11-26(12-10-25)36-24(3)46-21-57-36/h9-14,16,18,21,28,33,37,47-48,51,53H,2,7-8,15,17,19-20H2,1,3-6H3,(H,44,55)(H,45,54)(H,49,52)/f/h44-45,49H

InChI_3D 1S/C42H48FN7O6S/c1-22-32(18-30-29-16-27(43)13-14-31(29)48-38(30)53)47-23(2)35(22)40(55)44-15-7-8-34(52)49-37(42(4,5)6)41(56)50-20-28(51)17-33(50)39(54)45-19-25-9-11-26(12-10-25)36-24(3)46-21-57-36/h9-14,16,18,21,28,33,37,47-48,51,53H,2,7-8,15,17,19-20H2,1,3-6H3,(H,44,55)(H,45,54)(H,49,52)/b32-18+/t28-,33+,37-/m1/s1

AuxInfo 1/1/N:31,33,32,34,35,36,39,38,3,4,1,2,6,5,40,7,27,22,37,28,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,41,21,24,23,25,42,56,47,48,43,44,45,49,46,55,54,50,52,51,53,57/E:(4,5,6)(9,10)(11,12)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;d11;s5d10;s6d7;s9;s13;d16;s11;s10;d20;w17s20;s11;;;;;;s24s27;s27s28;s13;s18;d19;;;;s12;s26;s38;s39;s25;s34s35s36s41;d8s18;s17s19;s14s21;s25s28s29;s23s40;s24s37;s26s41;s21;d23;d24;d25;d26;s30;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;s45;s47;s48;s49;s50;s55;/rC:7.3625,-11.486,0;7.3587,-9.751,0;6.3573,-11.4882,0;6.3535,-9.7532,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;10.3976,-10.1121,0;7.8581,-10.6175,0;1.736,-.0012,0;1.6742,-3.4885,0;5.8477,-10.6218,0;2.5408,-2.9866,0;1.736,1.0058,0;;8.8581,-10.6153,0;2.3336,-2.0067,0;9.4452,-11.4248,0;.9319,-2.8185,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.5697,-4.483,0;3.3496,-11.4933,0;.2147,-10.3737,0;.2382,-8.8679,0;1.7083,-12.4911,0;.1209,-12.1582,0;1.5996,-11.4971,0;.794,-12.8999,0;3.4544,-3.3932,0;9.1366,-12.376,0;-.0459,-3.0281,0;-2.7689,-10.0602,0;-1.8788,-11.1593,0;-1.6699,-9.1702,0;4.8477,-10.624,0;.3427,-7.8734,0;.4472,-6.8789,0;.5517,-5.8843,0;-.7798,-10.2692,0;-1.7744,-10.1647,0;10.397,-11.1137,0;1.3344,-1.9026,0;2.6938,1.3169,0;.6215,-11.2872,0;.6561,-4.8898,0;3.8477,-10.6262,0;-.6753,-9.2747,0;4.2858,.5024,0;2.3787,-5.0708,0;3.8515,-12.3582,0;.8025,-9.5647,0;1.0472,-9.4557,0;-.6185,-13.933,0;-.8653,-.5013,0;9.4418,-9.803,0;7.6141,-11.9181,0;7.6084,-9.3178,0;6.1095,-11.9225,0;6.1039,-9.32,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;10.8019,-9.818,0;3.4918,-1.3676,0;1.864,-12.9662,0;2.197,-12.3855,0;-.2844,-11.8654,0;-.2124,-12.5309,0;1.6518,-10.9998,0;1.0451,-13.3323,0;3.2511,-3.85,0;3.6577,-2.9364,0;3.9112,-3.5965,0;9.6122,-12.5303,0;8.661,-12.2217,0;8.9823,-12.8516,0;-.1995,-3.5039,0;-.3811,-2.6571,0;-2.7166,-9.563,0;-2.8211,-10.5575,0;-3.2661,-10.008,0;-2.3761,-11.107,0;-1.3816,-11.2115,0;-1.9311,-11.6565,0;-1.1726,-9.2224,0;-2.1671,-9.118,0;-1.6176,-8.6729,0;4.8488,-11.124,0;4.8466,-10.124,0;.8399,-7.9256,0;-.1546,-7.8211,0;.9444,-6.9311,0;-.0501,-6.8266,0;1.0489,-5.9366,0;.0544,-5.8321,0;-.8321,-10.7665,0;1.0832,-1.4703,0;2.8483,1.7924,0;.2516,-4.5959,0;3.5968,-10.1937,0;-1.0799,-8.9808,0;4.5358,.9354,0;-.5646,-14.4301,0;

Duplicates CHEMBL5190615_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190615_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190615_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190615_t1.sdf

Formula	C₄₂H₄₈FN₇O₆S
MW	797.94
InChIKey	QDXSHDCLQRIZFN-GFSOHRKMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.68
logP	4.7498
PSA	220.78
MR	221.842
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.528
PM7_Total_Energy_ev	-9524.20567
PM7_Electronic_Energy_ev	-124973.6876
PM7_Dipole_Debye	9.30657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	652.59
PM7_COSMO_Volue_cubic_ang	974.59
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	7.024
PM7_Global_Hardness_ev	3.512
PM7_Global_Softness_ev	0.2847380410022779
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.878
PM7_Electrophilicity_ev	2.837029612756264
OPENEYE_Name	(5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[4-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-4-oxo-butyl]-4-methyl-2-methylene-pyrrole-3-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCNC(=O)c4c(c(=Cc5c6cc(ccc6[nH]c5O)F)[nH]c4=C)C)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C42H48FN7O6S/c1-22-32(18-30-29-16-27(43)13-14-31(29)48-38(30)53)47-23(2)35(22)40(55)44-15-7-8-34(52)49-37(42(4,5)6)41(56)50-20-28(51)17-33(50)39(54)45-19-25-9-11-26(12-10-25)36-24(3)46-21-57-36/h9-14,16,18,21,28,33,37,47-48,51,53H,2,7-8,15,17,19-20H2,1,3-6H3,(H,44,55)(H,45,54)(H,49,52)/f/h44-45,49H
InChI_3D	1S/C42H48FN7O6S/c1-22-32(18-30-29-16-27(43)13-14-31(29)48-38(30)53)47-23(2)35(22)40(55)44-15-7-8-34(52)49-37(42(4,5)6)41(56)50-20-28(51)17-33(50)39(54)45-19-25-9-11-26(12-10-25)36-24(3)46-21-57-36/h9-14,16,18,21,28,33,37,47-48,51,53H,2,7-8,15,17,19-20H2,1,3-6H3,(H,44,55)(H,45,54)(H,49,52)/b32-18+/t28-,33+,37-/m1/s1
AuxInfo	1/1/N:31,33,32,34,35,36,39,38,3,4,1,2,6,5,40,7,27,22,37,28,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,41,21,24,23,25,42,56,47,48,43,44,45,49,46,55,54,50,52,51,53,57/E:(4,5,6)(9,10)(11,12)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;d11;s5d10;s6d7;s9;s13;d16;s11;s10;d20;w17s20;s11;;;;;;s24s27;s27s28;s13;s18;d19;;;;s12;s26;s38;s39;s25;s34s35s36s41;d8s18;s17s19;s14s21;s25s28s29;s23s40;s24s37;s26s41;s21;d23;d24;d25;d26;s30;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;s45;s47;s48;s49;s50;s55;/rC:7.3625,-11.486,0;7.3587,-9.751,0;6.3573,-11.4882,0;6.3535,-9.7532,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;10.3976,-10.1121,0;7.8581,-10.6175,0;1.736,-.0012,0;1.6742,-3.4885,0;5.8477,-10.6218,0;2.5408,-2.9866,0;1.736,1.0058,0;;8.8581,-10.6153,0;2.3336,-2.0067,0;9.4452,-11.4248,0;.9319,-2.8185,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.5697,-4.483,0;3.3496,-11.4933,0;.2147,-10.3737,0;.2382,-8.8679,0;1.7083,-12.4911,0;.1209,-12.1582,0;1.5996,-11.4971,0;.794,-12.8999,0;3.4544,-3.3932,0;9.1366,-12.376,0;-.0459,-3.0281,0;-2.7689,-10.0602,0;-1.8788,-11.1593,0;-1.6699,-9.1702,0;4.8477,-10.624,0;.3427,-7.8734,0;.4472,-6.8789,0;.5517,-5.8843,0;-.7798,-10.2692,0;-1.7744,-10.1647,0;10.397,-11.1137,0;1.3344,-1.9026,0;2.6938,1.3169,0;.6215,-11.2872,0;.6561,-4.8898,0;3.8477,-10.6262,0;-.6753,-9.2747,0;4.2858,.5024,0;2.3787,-5.0708,0;3.8515,-12.3582,0;.8025,-9.5647,0;1.0472,-9.4557,0;-.6185,-13.933,0;-.8653,-.5013,0;9.4418,-9.803,0;7.6141,-11.9181,0;7.6084,-9.3178,0;6.1095,-11.9225,0;6.1039,-9.32,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;10.8019,-9.818,0;3.4918,-1.3676,0;1.864,-12.9662,0;2.197,-12.3855,0;-.2844,-11.8654,0;-.2124,-12.5309,0;1.6518,-10.9998,0;1.0451,-13.3323,0;3.2511,-3.85,0;3.6577,-2.9364,0;3.9112,-3.5965,0;9.6122,-12.5303,0;8.661,-12.2217,0;8.9823,-12.8516,0;-.1995,-3.5039,0;-.3811,-2.6571,0;-2.7166,-9.563,0;-2.8211,-10.5575,0;-3.2661,-10.008,0;-2.3761,-11.107,0;-1.3816,-11.2115,0;-1.9311,-11.6565,0;-1.1726,-9.2224,0;-2.1671,-9.118,0;-1.6176,-8.6729,0;4.8488,-11.124,0;4.8466,-10.124,0;.8399,-7.9256,0;-.1546,-7.8211,0;.9444,-6.9311,0;-.0501,-6.8266,0;1.0489,-5.9366,0;.0544,-5.8321,0;-.8321,-10.7665,0;1.0832,-1.4703,0;2.8483,1.7924,0;.2516,-4.5959,0;3.5968,-10.1937,0;-1.0799,-8.9808,0;4.5358,.9354,0;-.5646,-14.4301,0;
Duplicates	CHEMBL5190615_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190615_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190615_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190615_t1.sdf