CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107624_s0_p0_t1 (8145)

Formula C₃₂H₃₄ClN₃O₂S

MW 560.15

InChIKey PCGXTGJETYDNSM-KXFMCVBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 6.5917

PSA 87.76

MR 165.38

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.54824

PM7_Total_Energy_ev -5981.57757

PM7_Electronic_Energy_ev -65356.99632

PM7_Dipole_Debye 10.75471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.645

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 489.09

PM7_COSMO_Volue_cubic_ang 677.31

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 6.645

PM7_Energy_Gap_ev 6.078

PM7_Global_Hardness_ev 3.039

PM7_Global_Softness_ev 0.3290556103981573

PM7_Chemical_Potential_ev -3.606

PM7_Electronigativity_ev 3.606

PM7_Back_Donation_Energy_ev -0.75975

PM7_Electrophilicity_ev 2.1393938795656466

OPENEYE_Name 5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-spiro[2~{H}-benzothiophene-3,4'-piperidin-1-ium]-1'-yl-butyl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc(cc1)Cc2c(n(c(=O)[nH]2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6SC5)CC4)[O-]

Canonical_SMILES Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CSc1c2cccc1

InChI 1/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,37H,13-19,21-22H2,(H,34,38)/f/h37h,34-35H

InChI_3D 1S/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,37H,13-19,21-22H2,(H,34,38)/p+1/t25-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,29,22,23,31,24,25,28,13,30,26,15,16,32,18,14,19,17,20,21,27,39,33,35,34,36,37,38/E:(2,3)(7,8)(14,15)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;d19;;;;s22;s23;;s14s22s23s26;s15s19;;;s29;s16s29s30;s19s21;s20s21s30;s24s25s31;s20;d21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;/rC:-2.3616,-3.2414,0;4.3797,8.112,0;-2.7697,-2.3284,0;-1.3675,-3.3501,0;4.7529,9.0398,0;-2.7523,2.6679,0;3.3897,7.9713,0;-2.1778,-1.516,0;-.7755,-2.5376,0;-1.7523,2.6738,0;4.1361,9.8269,0;-3.2575,3.537,0;-1.7575,4.4089,0;2.7728,8.7584,0;-1.1777,-1.6165,0;-1.2524,3.5399,0;3.146,9.6862,0;-2.7627,4.4119,0;;-.3065,.9519,0;1.3131,.9519,0;.7901,8.9988,0;2.1186,7.8875,0;.1485,8.2318,0;1.477,7.1205,0;1.5317,9.7966,0;1.7751,8.8266,0;-.5889,-.8082,0;.4961,4.5426,0;.4992,2.5426,0;.4946,5.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;-1.2577,1.2606,0;2.2646,1.2597,0;2.379,10.3278,0;-3.2653,5.2764,0;-2.656,-3.6455,0;4.6882,7.7185,0;-3.267,-2.2762,0;-1.1654,-3.8074,0;5.2479,9.1101,0;-3.0004,2.2338,0;3.2031,7.5075,0;-2.3819,-1.0595,0;-.2785,-2.592,0;-1.501,2.2416,0;4.3226,10.2907,0;-3.7575,3.534,0;-1.5076,4.842,0;.3567,9.2481,0;.9604,9.4689,0;2.5512,8.1381,0;2.4406,7.5049,0;-.2842,7.9811,0;-.1735,8.6143,0;1.9104,6.8711,0;1.3067,6.6503,0;1.0621,9.6248,0;1.3119,10.2456,0;-.993,-.5138,0;-.1847,-1.1027,0;.9961,4.5434,0;-.0039,4.5418,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;1.2948,-.4048,0;-.0004,7.205,0;

Duplicates CHEMBL107624_s0_p0_t1;CHEMBL107624_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p0_t1.sdf

Formula	C₃₂H₃₄ClN₃O₂S
MW	560.15
InChIKey	PCGXTGJETYDNSM-KXFMCVBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	6.5917
PSA	87.76
MR	165.38
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.54824
PM7_Total_Energy_ev	-5981.57757
PM7_Electronic_Energy_ev	-65356.99632
PM7_Dipole_Debye	10.75471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.645
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	489.09
PM7_COSMO_Volue_cubic_ang	677.31
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	6.645
PM7_Energy_Gap_ev	6.078
PM7_Global_Hardness_ev	3.039
PM7_Global_Softness_ev	0.3290556103981573
PM7_Chemical_Potential_ev	-3.606
PM7_Electronigativity_ev	3.606
PM7_Back_Donation_Energy_ev	-0.75975
PM7_Electrophilicity_ev	2.1393938795656466
OPENEYE_Name	5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-spiro[2~{H}-benzothiophene-3,4'-piperidin-1-ium]-1'-yl-butyl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc(cc1)Cc2c(n(c(=O)[nH]2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6SC5)CC4)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CSc1c2cccc1
InChI	1/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,37H,13-19,21-22H2,(H,34,38)/f/h37h,34-35H
InChI_3D	1S/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,37H,13-19,21-22H2,(H,34,38)/p+1/t25-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,29,22,23,31,24,25,28,13,30,26,15,16,32,18,14,19,17,20,21,27,39,33,35,34,36,37,38/E:(2,3)(7,8)(14,15)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;d19;;;;s22;s23;;s14s22s23s26;s15s19;;;s29;s16s29s30;s19s21;s20s21s30;s24s25s31;s20;d21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;/rC:-2.3616,-3.2414,0;4.3797,8.112,0;-2.7697,-2.3284,0;-1.3675,-3.3501,0;4.7529,9.0398,0;-2.7523,2.6679,0;3.3897,7.9713,0;-2.1778,-1.516,0;-.7755,-2.5376,0;-1.7523,2.6738,0;4.1361,9.8269,0;-3.2575,3.537,0;-1.7575,4.4089,0;2.7728,8.7584,0;-1.1777,-1.6165,0;-1.2524,3.5399,0;3.146,9.6862,0;-2.7627,4.4119,0;;-.3065,.9519,0;1.3131,.9519,0;.7901,8.9988,0;2.1186,7.8875,0;.1485,8.2318,0;1.477,7.1205,0;1.5317,9.7966,0;1.7751,8.8266,0;-.5889,-.8082,0;.4961,4.5426,0;.4992,2.5426,0;.4946,5.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;-1.2577,1.2606,0;2.2646,1.2597,0;2.379,10.3278,0;-3.2653,5.2764,0;-2.656,-3.6455,0;4.6882,7.7185,0;-3.267,-2.2762,0;-1.1654,-3.8074,0;5.2479,9.1101,0;-3.0004,2.2338,0;3.2031,7.5075,0;-2.3819,-1.0595,0;-.2785,-2.592,0;-1.501,2.2416,0;4.3226,10.2907,0;-3.7575,3.534,0;-1.5076,4.842,0;.3567,9.2481,0;.9604,9.4689,0;2.5512,8.1381,0;2.4406,7.5049,0;-.2842,7.9811,0;-.1735,8.6143,0;1.9104,6.8711,0;1.3067,6.6503,0;1.0621,9.6248,0;1.3119,10.2456,0;-.993,-.5138,0;-.1847,-1.1027,0;.9961,4.5434,0;-.0039,4.5418,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;1.2948,-.4048,0;-.0004,7.205,0;
Duplicates	CHEMBL107624_s0_p0_t1;CHEMBL107624_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p0_t1.sdf