CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110744_p0 (11628)

Formula C₃₂H₃₅Cl₂N₃O₅S

MW 644.61

InChIKey QWDKOOPUAYUPFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 6.8213

PSA 87.77

MR 178.226

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.36003

PM7_Total_Energy_ev -7146.94459

PM7_Electronic_Energy_ev -70668.82957

PM7_Dipole_Debye 2.72743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 596.87

PM7_COSMO_Volue_cubic_ang 732.31

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.0901597415758806

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

SMILES c1cc(c(cc1C(=O)N2CCC(CC2)N3CCN(C(C3)C)C(c4ccc(cc4)S(=O)(=O)c5ccc6c(c5)OCO6)C)Cl)Cl

Canonical_SMILES C[C@@H]1CN(CCN1[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

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/t21-,22+/m1/s1

AuxInfo 1/0/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)/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.517,4.8854,0;4.3157,-6.5045,0;5.6459,-5.3906,0;7.5349,-10.3599,0;4.9611,-7.2752,0;6.2913,-6.1612,0;6.8927,-9.5861,0;2.3809,5.3892,0;2.3868,3.3841,0;8.2221,-8.4694,0;1.5155,3.8854,0;4.6614,-5.5661,0;8.5242,-10.1791,0;8.8683,-9.2326,0;5.9522,-7.1075,0;7.2362,-8.6408,0;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;10.1528,-10.2352,0;;1.4234,-3.0506,0;-.0947,-3.9213,0;4.3045,-3.5824,0;3.5378,-4.2245,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;-.866,3.5104,0;5.8275,-8.5162,0;7.3609,-7.2321,0;9.3182,-10.7986,0;9.8748,-9.2672,0;6.5942,-7.8741,0;4.1159,5.3917,0;4.1263,3.384,0;1.0836,5.1348,0;3.8231,-6.5902,0;5.8167,-4.9207,0;7.3641,-10.8299,0;4.7883,-7.7444,0;6.7835,-6.0734,0;6.4,-9.6717,0;2.3794,5.8892,0;2.3861,2.8841,0;8.3927,-7.9993,0;-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;10.3877,-10.6766,0;10.6163,-10.0478,0;-.321,-.3833,0;1.5921,-3.5213,0;.1541,-4.355,0;-.5284,-4.17,0;-.3434,-3.4875,0;3.9834,-3.1991,0;4.6255,-3.9658,0;4.6878,-3.2614,0;3.1545,-4.5455,0;

Duplicates CHEMBL110744_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p0.sdf

Formula	C₃₂H₃₅Cl₂N₃O₅S
MW	644.61
InChIKey	QWDKOOPUAYUPFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	6.8213
PSA	87.77
MR	178.226
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.36003
PM7_Total_Energy_ev	-7146.94459
PM7_Electronic_Energy_ev	-70668.82957
PM7_Dipole_Debye	2.72743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	596.87
PM7_COSMO_Volue_cubic_ang	732.31
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.0901597415758806
OPENEYE_Name	[4-[(1~{S},3~{R},4~{R})-4-[(1~{S})-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]-(3,4-dichlorophenyl)methanone
SMILES	c1cc(c(cc1C(=O)N2CCC(CC2)N3CCN(C(C3)C)C(c4ccc(cc4)S(=O)(=O)c5ccc6c(c5)OCO6)C)Cl)Cl
Canonical_SMILES	C[C@@H]1CN(CCN1[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
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/t21-,22+/m1/s1
AuxInfo	1/0/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)/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.517,4.8854,0;4.3157,-6.5045,0;5.6459,-5.3906,0;7.5349,-10.3599,0;4.9611,-7.2752,0;6.2913,-6.1612,0;6.8927,-9.5861,0;2.3809,5.3892,0;2.3868,3.3841,0;8.2221,-8.4694,0;1.5155,3.8854,0;4.6614,-5.5661,0;8.5242,-10.1791,0;8.8683,-9.2326,0;5.9522,-7.1075,0;7.2362,-8.6408,0;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;10.1528,-10.2352,0;;1.4234,-3.0506,0;-.0947,-3.9213,0;4.3045,-3.5824,0;3.5378,-4.2245,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;-.866,3.5104,0;5.8275,-8.5162,0;7.3609,-7.2321,0;9.3182,-10.7986,0;9.8748,-9.2672,0;6.5942,-7.8741,0;4.1159,5.3917,0;4.1263,3.384,0;1.0836,5.1348,0;3.8231,-6.5902,0;5.8167,-4.9207,0;7.3641,-10.8299,0;4.7883,-7.7444,0;6.7835,-6.0734,0;6.4,-9.6717,0;2.3794,5.8892,0;2.3861,2.8841,0;8.3927,-7.9993,0;-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;10.3877,-10.6766,0;10.6163,-10.0478,0;-.321,-.3833,0;1.5921,-3.5213,0;.1541,-4.355,0;-.5284,-4.17,0;-.3434,-3.4875,0;3.9834,-3.1991,0;4.6255,-3.9658,0;4.6878,-3.2614,0;3.1545,-4.5455,0;
Duplicates	CHEMBL110744_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110744_p0.sdf