CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196462_p7 (2539251)

Formula C₃₁H₃₂N₃O₂S

MW 510.67

InChIKey KQBJDSSZXKZFBI-NWMBCDNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.25

logP 4.9212

PSA 87.92

MR 152.517

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.48154

PM7_Total_Energy_ev -5556.96615

PM7_Electronic_Energy_ev -58371.28769

PM7_Dipole_Debye 17.48494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.905

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 492.29

PM7_COSMO_Volue_cubic_ang 620.01

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 10.905

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -7.252

PM7_Electronigativity_ev 7.252

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 7.198399124007665

OPENEYE_Name [(3~{S},4~{R})-3-hydroxy-4-(6-isothiazol-4-yl-2-methoxy-3-pyridyl)-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3cnsc3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)c1csnc1

InChI 1/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3/p+1/fC31H32N3O2S/h34H/q+1

InChI_3D 1S/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3/p+1/t29-,31-/m1/s1

AuxInfo 1/1/N:25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,16,17,20,19,18,22,21,23,30,24,31,32,33,34,35,36,37/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d7s9;d8s17;s15d16;d10s11;d12s18;s13;s14s19;d22;;;;;s28;s20s22;s21s28s30;d15;d23s24;s25s26s29;s31;s24s27;s16s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s34;/rC:4.2667,2.8742,0;3.8696,-5.0038,0;4.3714,-4.1322,0;4.768,2.0088,0;3.2667,2.8785,0;.8593,-3.2681,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-.8675,.4975,0;-1.8439,2.9957,0;-2.6478,1.5919,0;2.3641,-4.1371,0;2.867,-3.2661,0;-1.735,2.0001,0;3.259,1.1346,0;2.3699,-2.3952,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3442,-1.5194,0;6.7083,-2.886,0;2.5995,1.4976,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-2.824,3.2021,0;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;-3.3229,2.3302,0;4.5173,3.3068,0;4.1195,-5.4368,0;4.8714,-4.133,0;5.268,2.0088,0;3.0179,3.3123,0;.3593,-3.2688,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-1.3001,.2469,0;-1.4734,3.3314,0;-2.7495,1.1024,0;5.9116,-1.2688,0;6.7769,-1.77,0;6.5949,-1.0868,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;4.363,-.9496,0;3.8617,-1.8149,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.1311,-.8123,0;4.2483,-.0164,0;5.5923,-2.8174,0;

Duplicates CHEMBL5196462_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p7.sdf

Formula	C₃₁H₃₂N₃O₂S
MW	510.67
InChIKey	KQBJDSSZXKZFBI-NWMBCDNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.25
logP	4.9212
PSA	87.92
MR	152.517
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.48154
PM7_Total_Energy_ev	-5556.96615
PM7_Electronic_Energy_ev	-58371.28769
PM7_Dipole_Debye	17.48494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.905
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	492.29
PM7_COSMO_Volue_cubic_ang	620.01
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	10.905
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-7.252
PM7_Electronigativity_ev	7.252
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	7.198399124007665
OPENEYE_Name	[(3~{S},4~{R})-3-hydroxy-4-(6-isothiazol-4-yl-2-methoxy-3-pyridyl)-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3cnsc3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)c1csnc1
InChI	1/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3/p+1/fC31H32N3O2S/h34H/q+1
InChI_3D	1S/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3/p+1/t29-,31-/m1/s1
AuxInfo	1/1/N:25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,16,17,20,19,18,22,21,23,30,24,31,32,33,34,35,36,37/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d7s9;d8s17;s15d16;d10s11;d12s18;s13;s14s19;d22;;;;;s28;s20s22;s21s28s30;d15;d23s24;s25s26s29;s31;s24s27;s16s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s34;/rC:4.2667,2.8742,0;3.8696,-5.0038,0;4.3714,-4.1322,0;4.768,2.0088,0;3.2667,2.8785,0;.8593,-3.2681,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-.8675,.4975,0;-1.8439,2.9957,0;-2.6478,1.5919,0;2.3641,-4.1371,0;2.867,-3.2661,0;-1.735,2.0001,0;3.259,1.1346,0;2.3699,-2.3952,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3442,-1.5194,0;6.7083,-2.886,0;2.5995,1.4976,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-2.824,3.2021,0;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;-3.3229,2.3302,0;4.5173,3.3068,0;4.1195,-5.4368,0;4.8714,-4.133,0;5.268,2.0088,0;3.0179,3.3123,0;.3593,-3.2688,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-1.3001,.2469,0;-1.4734,3.3314,0;-2.7495,1.1024,0;5.9116,-1.2688,0;6.7769,-1.77,0;6.5949,-1.0868,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;4.363,-.9496,0;3.8617,-1.8149,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.1311,-.8123,0;4.2483,-.0164,0;5.5923,-2.8174,0;
Duplicates	CHEMBL5196462_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p7.sdf