CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110744_p7 (11629)

Formula C₃₂H₃₆Cl₂N₃O₅S

MW 645.62

InChIKey QWDKOOPUAYUPFJ-DEDBXOGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 7.0355

PSA 88.97

MR 179.189

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.80256

PM7_Total_Energy_ev -7154.18662

PM7_Electronic_Energy_ev -71334.40851

PM7_Dipole_Debye 12.36201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.232

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 599.25

PM7_COSMO_Volue_cubic_ang 733.95

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 11.232

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -7.6175

PM7_Electronigativity_ev 7.6175

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 8.02687871766496

OPENEYE_Name [4-[(1~{S},3~{R},4~{R})-4-[(1~{S})-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-piperazin-4-ium-1-yl]-1-piperidyl]-(3,4-dichlorophenyl)methanone

SMILES c1cc(c(cc1C(=O)N2CCC(CC2)N3CC[NH+](C(C3)C)C(c4ccc(cc4)S(=O)(=O)c5ccc6c(c5)OCO6)C)Cl)Cl

Canonical_SMILES C[C@@H]1CN(CC[N@@H+]1[C@H](c1ccc(cc1)S(=O)(=O)c1ccc2c(c1)OCO2)C)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)Cl

InChI 1/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)24-5-9-28(33)29(34)17-24)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/p+1/fC32H36Cl2N3O5S/h37H/q+1

InChI_3D 1S/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)24-5-9-28(33)29(34)17-24)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/p+1/t21-,22+/m1/s1

AuxInfo 1/1/N:30,31,2,3,1,5,6,7,8,4,20,21,22,23,24,25,9,10,26,27,29,32,12,11,28,15,16,17,18,13,14,19,42,43,33,34,35,36,37,38,39,40,41/E:(3,4)(6,7)(11,12)(13,14)(39,40)/F:m/E:m/CRV:43.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;d1;;;s1d9;s2d3;s4;s10d13;s5d6;s7d10;s8;s9d17;s11;;;s20;s21;;s24;;;s20s21;s26;s29;;s12s31;s19s22s23;s24s26s28;s25s29s32;d19;;;s13s27;s14s27;s15s16d37d38;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s35;/rC:-1.517,4.8854,0;6.5015,-2.7187,0;6.2018,-4.4277,0;11.45,-3.579,0;7.4916,-2.8923,0;7.1919,-4.6013,0;10.4586,-3.4097,0;-2.3809,5.3892,0;-2.3868,3.3841,0;10.1562,-5.1194,0;-1.5155,3.8854,0;5.8616,-3.4873,0;11.788,-4.5262,0;11.1403,-5.2974,0;7.8418,-3.8345,0;9.8118,-4.1799,0;-3.2521,4.8879,0;-3.2595,3.8828,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1081,-1.1662,0;2.7534,-1.9368,0;.7781,-2.2801,0;12.6509,-5.9085,0;;1.4234,-3.0506,0;-.0947,-3.9213,0;3.9652,-4.17,0;4.1379,-3.185,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;.866,3.5104,0;8.9995,-3.0222,0;8.6541,-4.9922,0;12.7214,-4.904,0;11.6735,-6.1517,0;8.8268,-4.0072,0;-4.1159,5.3917,0;-4.1263,3.384,0;-1.0836,5.1348,0;6.3293,-2.2493,0;5.8803,-4.8105,0;11.7715,-3.1961,0;7.8115,-2.5081,0;7.362,-5.0715,0;10.2865,-2.9403,0;-2.3794,5.8892,0;-2.3861,2.8841,0;9.8345,-5.5021,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9366,-.6966,0;2.5411,-.9163,0;3.0744,-1.5535,0;3.1871,-2.1856,0;.4559,-2.6625,0;.3457,-2.0289,0;13.1506,-5.8912,0;12.7203,-6.4037,0;-.321,-.3833,0;1.5921,-3.5213,0;.1541,-4.355,0;-.5284,-4.17,0;-.3434,-3.4875,0;4.4577,-4.2564,0;3.4727,-4.0837,0;3.8789,-4.6625,0;4.2243,-2.6926,0;2.4128,-3.3828,0;

Duplicates CHEMBL110744_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p7.sdf

Formula	C₃₂H₃₆Cl₂N₃O₅S
MW	645.62
InChIKey	QWDKOOPUAYUPFJ-DEDBXOGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	7.0355
PSA	88.97
MR	179.189
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.80256
PM7_Total_Energy_ev	-7154.18662
PM7_Electronic_Energy_ev	-71334.40851
PM7_Dipole_Debye	12.36201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.232
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	599.25
PM7_COSMO_Volue_cubic_ang	733.95
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	11.232
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-7.6175
PM7_Electronigativity_ev	7.6175
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	8.02687871766496
OPENEYE_Name	[4-[(1~{S},3~{R},4~{R})-4-[(1~{S})-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-piperazin-4-ium-1-yl]-1-piperidyl]-(3,4-dichlorophenyl)methanone
SMILES	c1cc(c(cc1C(=O)N2CCC(CC2)N3CC[NH+](C(C3)C)C(c4ccc(cc4)S(=O)(=O)c5ccc6c(c5)OCO6)C)Cl)Cl
Canonical_SMILES	C[C@@H]1CN(CC[N@@H+]1[C@H](c1ccc(cc1)S(=O)(=O)c1ccc2c(c1)OCO2)C)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)24-5-9-28(33)29(34)17-24)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/p+1/fC32H36Cl2N3O5S/h37H/q+1
InChI_3D	1S/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)24-5-9-28(33)29(34)17-24)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/p+1/t21-,22+/m1/s1
AuxInfo	1/1/N:30,31,2,3,1,5,6,7,8,4,20,21,22,23,24,25,9,10,26,27,29,32,12,11,28,15,16,17,18,13,14,19,42,43,33,34,35,36,37,38,39,40,41/E:(3,4)(6,7)(11,12)(13,14)(39,40)/F:m/E:m/CRV:43.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;d1;;;s1d9;s2d3;s4;s10d13;s5d6;s7d10;s8;s9d17;s11;;;s20;s21;;s24;;;s20s21;s26;s29;;s12s31;s19s22s23;s24s26s28;s25s29s32;d19;;;s13s27;s14s27;s15s16d37d38;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s35;/rC:-1.517,4.8854,0;6.5015,-2.7187,0;6.2018,-4.4277,0;11.45,-3.579,0;7.4916,-2.8923,0;7.1919,-4.6013,0;10.4586,-3.4097,0;-2.3809,5.3892,0;-2.3868,3.3841,0;10.1562,-5.1194,0;-1.5155,3.8854,0;5.8616,-3.4873,0;11.788,-4.5262,0;11.1403,-5.2974,0;7.8418,-3.8345,0;9.8118,-4.1799,0;-3.2521,4.8879,0;-3.2595,3.8828,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1081,-1.1662,0;2.7534,-1.9368,0;.7781,-2.2801,0;12.6509,-5.9085,0;;1.4234,-3.0506,0;-.0947,-3.9213,0;3.9652,-4.17,0;4.1379,-3.185,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;.866,3.5104,0;8.9995,-3.0222,0;8.6541,-4.9922,0;12.7214,-4.904,0;11.6735,-6.1517,0;8.8268,-4.0072,0;-4.1159,5.3917,0;-4.1263,3.384,0;-1.0836,5.1348,0;6.3293,-2.2493,0;5.8803,-4.8105,0;11.7715,-3.1961,0;7.8115,-2.5081,0;7.362,-5.0715,0;10.2865,-2.9403,0;-2.3794,5.8892,0;-2.3861,2.8841,0;9.8345,-5.5021,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9366,-.6966,0;2.5411,-.9163,0;3.0744,-1.5535,0;3.1871,-2.1856,0;.4559,-2.6625,0;.3457,-2.0289,0;13.1506,-5.8912,0;12.7203,-6.4037,0;-.321,-.3833,0;1.5921,-3.5213,0;.1541,-4.355,0;-.5284,-4.17,0;-.3434,-3.4875,0;4.4577,-4.2564,0;3.4727,-4.0837,0;3.8789,-4.6625,0;4.2243,-2.6926,0;2.4128,-3.3828,0;
Duplicates	CHEMBL110744_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p7.sdf