CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186565_p7 (2528420)

Formula C₄₁H₄₈N₅O₇S

MW 754.92

InChIKey YSLRINSZFQWKIF-AWZVMKFANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.26

logP 5.5999

PSA 191.58

MR 210.947

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.38664

PM7_Total_Energy_ev -8860.25916

PM7_Electronic_Energy_ev -112456.70574

PM7_Dipole_Debye 37.68505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.331

PM7_LUMO_Energy_ev 0.893

PM7_COSMO_Area_square_ang 637.87

PM7_COSMO_Volue_cubic_ang 903.75

PM7_Electron_Affinity_ev -0.893

PM7_Ionization_Energy_ev 5.331

PM7_Energy_Gap_ev 6.224

PM7_Global_Hardness_ev 3.112

PM7_Global_Softness_ev 0.3213367609254499

PM7_Chemical_Potential_ev -2.219

PM7_Electronigativity_ev 2.219

PM7_Back_Donation_Energy_ev -0.778

PM7_Electrophilicity_ev 0.7911248393316196

OPENEYE_Name 4-[4-[2-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carbonyl]pyrazol-1-yl]benzoate

SMILES c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(cc5)C(=O)[O-]

Canonical_SMILES CCC([N@H+](Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(cc1)C(=O)O)CCC(C2)(C)C)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C41H49N5O7S/c1-6-30(7-2)45(20-19-44(5)34(47)15-16-35(48)49)24-26-9-8-10-28(21-26)38(51)43-39-36(32-17-18-41(3,4)22-33(32)54-39)37(50)29-23-42-46(25-29)31-13-11-27(12-14-31)40(52)53/h8-14,21,23,25,30H,6-7,15-20,22,24H2,1-5H3,(H,43,51)(H,48,49)(H,52,53)/p-1/fC41H48N5O7S/h43,45H/q-1

InChI_3D 1S/C41H49N5O7S/c1-6-30(7-2)45(20-19-44(5)34(47)15-16-35(48)49)24-26-9-8-10-28(21-26)38(51)43-39-36(32-17-18-41(3,4)22-33(32)54-39)37(50)29-23-42-46(25-29)31-13-11-27(12-14-31)40(52)53/h8-14,21,23,25,30H,6-7,15-20,22,24H2,1-5H3,(H,43,51)(H,48,49)(H,52,53)/p+1

AuxInfo 1/1/N:31,32,29,30,33,37,38,1,5,2,3,4,6,7,35,36,25,27,39,40,8,26,9,34,10,16,11,12,13,41,17,15,18,23,24,14,20,21,19,22,28,42,44,45,46,43,50,51,53,47,48,49,52,54/E:(1,2)(3,4)(6,7)(11,12)(13,14)(48,49)(52,53)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s3d4;s2d8;s9d10;;s14;d5s8;s6d7;d15;d14;s13s14;s12;s11;;;s15;s18;s25;s26s27;s28;s28;;;;s16;s23;s24s35;s31;s32;;s39;s37s38;d9;s10s17s42;s19s21;s23s33s39;s34s40s41;d20;d21;d22;d23;d24;s22;s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;s46;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;3.9712,.8996,0;3.4374,2.5504,0;-4.7754,-4.6065,0;3.0148,.5903,0;2.4809,2.2411,0;-3.1923,-5.3164,0;-.3065,.9518,0;1.0015,0,0;4.1777,1.8781,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;2.2648,1.2595,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;5.1292,2.1857,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;5.8714,1.5156,0;-7.3454,-5.126,0;-11.704,-5.0698,0;5.3384,3.1636,0;-10.9953,-3.4894,0;.2891,-4.0286,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;4.3428,.565,0;3.5427,3.0392,0;-5.2729,-4.656,0;2.9116,.101,0;2.1108,2.5773,0;-2.8983,-5.7208,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;

Duplicates CHEMBL5186565_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186565_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186565_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186565_p7.sdf

Formula	C₄₁H₄₈N₅O₇S
MW	754.92
InChIKey	YSLRINSZFQWKIF-AWZVMKFANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.26
logP	5.5999
PSA	191.58
MR	210.947
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.38664
PM7_Total_Energy_ev	-8860.25916
PM7_Electronic_Energy_ev	-112456.70574
PM7_Dipole_Debye	37.68505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.331
PM7_LUMO_Energy_ev	0.893
PM7_COSMO_Area_square_ang	637.87
PM7_COSMO_Volue_cubic_ang	903.75
PM7_Electron_Affinity_ev	-0.893
PM7_Ionization_Energy_ev	5.331
PM7_Energy_Gap_ev	6.224
PM7_Global_Hardness_ev	3.112
PM7_Global_Softness_ev	0.3213367609254499
PM7_Chemical_Potential_ev	-2.219
PM7_Electronigativity_ev	2.219
PM7_Back_Donation_Energy_ev	-0.778
PM7_Electrophilicity_ev	0.7911248393316196
OPENEYE_Name	4-[4-[2-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carbonyl]pyrazol-1-yl]benzoate
SMILES	c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(cc5)C(=O)[O-]
Canonical_SMILES	CCC([N@H+](Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(cc1)C(=O)O)CCC(C2)(C)C)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C41H49N5O7S/c1-6-30(7-2)45(20-19-44(5)34(47)15-16-35(48)49)24-26-9-8-10-28(21-26)38(51)43-39-36(32-17-18-41(3,4)22-33(32)54-39)37(50)29-23-42-46(25-29)31-13-11-27(12-14-31)40(52)53/h8-14,21,23,25,30H,6-7,15-20,22,24H2,1-5H3,(H,43,51)(H,48,49)(H,52,53)/p-1/fC41H48N5O7S/h43,45H/q-1
InChI_3D	1S/C41H49N5O7S/c1-6-30(7-2)45(20-19-44(5)34(47)15-16-35(48)49)24-26-9-8-10-28(21-26)38(51)43-39-36(32-17-18-41(3,4)22-33(32)54-39)37(50)29-23-42-46(25-29)31-13-11-27(12-14-31)40(52)53/h8-14,21,23,25,30H,6-7,15-20,22,24H2,1-5H3,(H,43,51)(H,48,49)(H,52,53)/p+1
AuxInfo	1/1/N:31,32,29,30,33,37,38,1,5,2,3,4,6,7,35,36,25,27,39,40,8,26,9,34,10,16,11,12,13,41,17,15,18,23,24,14,20,21,19,22,28,42,44,45,46,43,50,51,53,47,48,49,52,54/E:(1,2)(3,4)(6,7)(11,12)(13,14)(48,49)(52,53)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s3d4;s2d8;s9d10;;s14;d5s8;s6d7;d15;d14;s13s14;s12;s11;;;s15;s18;s25;s26s27;s28;s28;;;;s16;s23;s24s35;s31;s32;;s39;s37s38;d9;s10s17s42;s19s21;s23s33s39;s34s40s41;d20;d21;d22;d23;d24;s22;s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;s46;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;3.9712,.8996,0;3.4374,2.5504,0;-4.7754,-4.6065,0;3.0148,.5903,0;2.4809,2.2411,0;-3.1923,-5.3164,0;-.3065,.9518,0;1.0015,0,0;4.1777,1.8781,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;2.2648,1.2595,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;5.1292,2.1857,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;5.8714,1.5156,0;-7.3454,-5.126,0;-11.704,-5.0698,0;5.3384,3.1636,0;-10.9953,-3.4894,0;.2891,-4.0286,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;4.3428,.565,0;3.5427,3.0392,0;-5.2729,-4.656,0;2.9116,.101,0;2.1108,2.5773,0;-2.8983,-5.7208,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;
Duplicates	CHEMBL5186565_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186565_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186565_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186565_p7.sdf