CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104627_s0_p0_t0 (4808)

Formula C₃₃H₃₄ClN₃O₂S

MW 572.16

InChIKey ZQSHCPMJOSCQPP-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.2757

PSA 80.89

MR 175.359

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.23141

PM7_Total_Energy_ev -6105.0648

PM7_Electronic_Energy_ev -63669.36459

PM7_Dipole_Debye 1.98825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 530.87

PM7_COSMO_Volue_cubic_ang 692.47

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 2.636915728900256

OPENEYE_Name (5~{R})-5-(benzothiophen-3-ylmethyl)-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)Cc5csc6c5cccc6

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1csc2c1cccc2)CCN1CC[C@H](CC1)c1ccccc1

InChI 1/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/f/h35H

InChI_3D 1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/t26-,30+/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,23,24,30,25,26,31,13,29,32,14,16,27,17,33,18,20,15,28,19,21,22,40,34,36,35,37,38,39/E:(2,3)(7,8)(13,14)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;d7;d8s9;s10d13;d14s15;d11s15;d12s13;;;;;s23;s24;s16s23s24;s21;s18s28;;s30;;s17s30s32;s22s28;s21s22s32;s25s26s31;d21;d22;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:2.4144,-2.883,0;-4.8069,6.9415,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.6782,7.4439,0;3.2513,5.8801,0;-3.942,7.4448,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.2513,5.8757,0;-5.6847,8.4496,0;3.7552,5.0103,0;2.2539,4.1406,0;-3.6007,10.0389,0;-3.9387,8.4448,0;1.1236,-1.3417,0;1.75,5.0104,0;-3.1906,9.1191,0;-4.811,8.9478,0;3.259,4.1361,0;-.8108,7.5981,0;.811,7.5982,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5004,8.5487,0;-2.2123,8.9117,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;.4999,8.5533,0;0,7.0104,0;0,2.0104,0;-1.7619,7.2892,0;1.762,7.289,0;-4.6021,9.933,0;3.7603,3.2708,0;2.7354,-3.2663,0;-4.8059,6.4415,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-6.1103,7.1924,0;3.5,6.3138,0;-3.509,7.1948,0;.2922,-2.3757,0;2.2875,-.7048,0;2.0006,6.3084,0;-6.1179,8.6994,0;4.2552,5.0125,0;2.0032,3.708,0;-3.351,10.4721,0;-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;-.321,-.3833,0;-.4494,9.0461,0;-2.1086,9.4008,0;-2.316,8.4225,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.7927,8.9586,0;

Duplicates CHEMBL104627_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t0.sdf

Formula	C₃₃H₃₄ClN₃O₂S
MW	572.16
InChIKey	ZQSHCPMJOSCQPP-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.2757
PSA	80.89
MR	175.359
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.23141
PM7_Total_Energy_ev	-6105.0648
PM7_Electronic_Energy_ev	-63669.36459
PM7_Dipole_Debye	1.98825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	530.87
PM7_COSMO_Volue_cubic_ang	692.47
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	2.636915728900256
OPENEYE_Name	(5~{R})-5-(benzothiophen-3-ylmethyl)-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)Cc5csc6c5cccc6
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1csc2c1cccc2)CCN1CC[C@H](CC1)c1ccccc1
InChI	1/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/f/h35H
InChI_3D	1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/t26-,30+/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,23,24,30,25,26,31,13,29,32,14,16,27,17,33,18,20,15,28,19,21,22,40,34,36,35,37,38,39/E:(2,3)(7,8)(13,14)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;d7;d8s9;s10d13;d14s15;d11s15;d12s13;;;;;s23;s24;s16s23s24;s21;s18s28;;s30;;s17s30s32;s22s28;s21s22s32;s25s26s31;d21;d22;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:2.4144,-2.883,0;-4.8069,6.9415,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.6782,7.4439,0;3.2513,5.8801,0;-3.942,7.4448,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.2513,5.8757,0;-5.6847,8.4496,0;3.7552,5.0103,0;2.2539,4.1406,0;-3.6007,10.0389,0;-3.9387,8.4448,0;1.1236,-1.3417,0;1.75,5.0104,0;-3.1906,9.1191,0;-4.811,8.9478,0;3.259,4.1361,0;-.8108,7.5981,0;.811,7.5982,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5004,8.5487,0;-2.2123,8.9117,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;.4999,8.5533,0;0,7.0104,0;0,2.0104,0;-1.7619,7.2892,0;1.762,7.289,0;-4.6021,9.933,0;3.7603,3.2708,0;2.7354,-3.2663,0;-4.8059,6.4415,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-6.1103,7.1924,0;3.5,6.3138,0;-3.509,7.1948,0;.2922,-2.3757,0;2.2875,-.7048,0;2.0006,6.3084,0;-6.1179,8.6994,0;4.2552,5.0125,0;2.0032,3.708,0;-3.351,10.4721,0;-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;-.321,-.3833,0;-.4494,9.0461,0;-2.1086,9.4008,0;-2.316,8.4225,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.7927,8.9586,0;
Duplicates	CHEMBL104627_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t0.sdf