CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185164_p0 (2526923)

Formula C₁₈H₁₅ClN₄O₂S

MW 386.86

InChIKey RKUYJTANVYGOJD-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.5895

PSA 111.65

MR 110.485

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.67218

PM7_Total_Energy_ev -4191.96593

PM7_Electronic_Energy_ev -30975.21449

PM7_Dipole_Debye 4.07351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 371.96

PM7_COSMO_Volue_cubic_ang 416.98

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.269869477779243

OPENEYE_Name (2~{E},5~{Z})-2-[(3-chlorophenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one

SMILES c1cc(cc(c1)Cl)CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2

Canonical_SMILES Clc1cccc(c1)C/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2cc[nH]3)/S1

InChI 1/C18H15ClN4O2S/c19-11-3-1-2-10(8-11)9-22-18-23-17(25)15(26-18)13-5-7-21-16(24)14-12(13)4-6-20-14/h1-4,6,8,20H,5,7,9H2,(H,21,24)(H,22,23,25)/f/h21,23H

InChI_3D 1S/C18H15ClN4O2S/c19-11-3-1-2-10(8-11)9-22-18-23-17(25)15(26-18)13-5-7-21-16(24)14-12(13)4-6-20-14/h1-4,6,8,20H,5,7,9H2,(H,21,24)(H,22,23,25)/b15-13-

AuxInfo 1/1/N:1,2,3,4,16,6,17,5,18,8,9,7,11,10,13,12,14,15,26,20,21,19,22,23,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;s7;s10;w11;s13;;s11;s16;s8;w15s18;s6s10;s12s17;s14s15;d12;d14;s13s15;s9;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:6.2507,2.2183,0;5.3046,2.5424,0;7.0063,2.8812,0;3.1582,.8139,0;5.8622,4.1855,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;6.8159,3.8681,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;4.1591,3.8425,0;3.2116,4.1625,0;3.15,-.8066,0;.434,-.9043,0;1.4834,3.7205,0;1.6395,-2.0957,0;-.0241,2.7667,0;2.5534,2.5017,0;7.5677,4.5276,0;6.3476,1.7278,0;4.9287,2.2126,0;7.4793,2.7191,0;3.315,1.2887,0;5.7631,4.6756,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;4.3191,4.3162,0;3.9991,3.3688,0;3.3021,-1.2829,0;.1231,-1.2959,0;1.2853,4.1796,0;

Duplicates CHEMBL5185164_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185164_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185164_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185164_p0.sdf

Formula	C₁₈H₁₅ClN₄O₂S
MW	386.86
InChIKey	RKUYJTANVYGOJD-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.5895
PSA	111.65
MR	110.485
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.67218
PM7_Total_Energy_ev	-4191.96593
PM7_Electronic_Energy_ev	-30975.21449
PM7_Dipole_Debye	4.07351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	371.96
PM7_COSMO_Volue_cubic_ang	416.98
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.269869477779243
OPENEYE_Name	(2~{E},5~{Z})-2-[(3-chlorophenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one
SMILES	c1cc(cc(c1)Cl)CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2
Canonical_SMILES	Clc1cccc(c1)C/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2cc[nH]3)/S1
InChI	1/C18H15ClN4O2S/c19-11-3-1-2-10(8-11)9-22-18-23-17(25)15(26-18)13-5-7-21-16(24)14-12(13)4-6-20-14/h1-4,6,8,20H,5,7,9H2,(H,21,24)(H,22,23,25)/f/h21,23H
InChI_3D	1S/C18H15ClN4O2S/c19-11-3-1-2-10(8-11)9-22-18-23-17(25)15(26-18)13-5-7-21-16(24)14-12(13)4-6-20-14/h1-4,6,8,20H,5,7,9H2,(H,21,24)(H,22,23,25)/b15-13-
AuxInfo	1/1/N:1,2,3,4,16,6,17,5,18,8,9,7,11,10,13,12,14,15,26,20,21,19,22,23,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;s7;s10;w11;s13;;s11;s16;s8;w15s18;s6s10;s12s17;s14s15;d12;d14;s13s15;s9;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:6.2507,2.2183,0;5.3046,2.5424,0;7.0063,2.8812,0;3.1582,.8139,0;5.8622,4.1855,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;6.8159,3.8681,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;4.1591,3.8425,0;3.2116,4.1625,0;3.15,-.8066,0;.434,-.9043,0;1.4834,3.7205,0;1.6395,-2.0957,0;-.0241,2.7667,0;2.5534,2.5017,0;7.5677,4.5276,0;6.3476,1.7278,0;4.9287,2.2126,0;7.4793,2.7191,0;3.315,1.2887,0;5.7631,4.6756,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;4.3191,4.3162,0;3.9991,3.3688,0;3.3021,-1.2829,0;.1231,-1.2959,0;1.2853,4.1796,0;
Duplicates	CHEMBL5185164_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185164_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185164_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185164_p0.sdf