CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195668_p0 (2538399)

Formula C₁₉H₁₈N₄O₃S

MW 382.44

InChIKey FEAGOGKWVMSUSY-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.9447

PSA 120.88

MR 111.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.69897

PM7_Total_Energy_ev -4383.33201

PM7_Electronic_Energy_ev -32953.81678

PM7_Dipole_Debye 2.40774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 381.15

PM7_COSMO_Volue_cubic_ang 424.06

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.190525033112583

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

SMILES c1cc(ccc1CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2)OC

Canonical_SMILES COc1ccc(cc1)C/N=C/1NC(=O)/C(=C2/CCNC(=O)c3c2cc[nH]3)/S1

InChI 1/C19H18N4O3S/c1-26-12-4-2-11(3-5-12)10-22-19-23-18(25)16(27-19)14-7-9-21-17(24)15-13(14)6-8-20-15/h2-6,8,20H,7,9-10H2,1H3,(H,21,24)(H,22,23,25)/f/h21,23H

InChI_3D 1S/C19H18N4O3S/c1-26-12-4-2-11(3-5-12)10-22-19-23-18(25)16(27-19)14-7-9-21-17(24)15-13(14)6-8-20-15/h2-6,8,20H,7,9-10H2,1H3,(H,21,24)(H,22,23,25)/b16-14-

AuxInfo 1/1/N:18,1,2,3,4,5,16,6,17,19,8,9,7,11,10,13,12,14,15,21,22,20,23,24,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s10;w11;s13;;s11;s16;;s8;w15s19;s6s10;s12s17;s14s15;d12;d14;s9s18;s13s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;/rC:5.8554,4.1853,0;5.3003,2.5415,0;6.8078,3.8637,0;6.2527,2.2199,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;7.0113,2.8794,0;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;;8.7095,3.22,0;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;7.9587,2.5594,0;2.5534,2.5017,0;5.7564,4.6754,0;4.9245,2.2118,0;7.1822,4.1951,0;6.3496,1.7294,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;8.3792,3.5954,0;9.0398,2.8446,0;9.0849,3.5503,0;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 CHEMBL5195668_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195668_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195668_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195668_p0.sdf

Formula	C₁₉H₁₈N₄O₃S
MW	382.44
InChIKey	FEAGOGKWVMSUSY-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.9447
PSA	120.88
MR	111.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.69897
PM7_Total_Energy_ev	-4383.33201
PM7_Electronic_Energy_ev	-32953.81678
PM7_Dipole_Debye	2.40774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	381.15
PM7_COSMO_Volue_cubic_ang	424.06
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.190525033112583
OPENEYE_Name	(2~{E},5~{Z})-2-[(4-methoxyphenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one
SMILES	c1cc(ccc1CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2)OC
Canonical_SMILES	COc1ccc(cc1)C/N=C/1NC(=O)/C(=C2/CCNC(=O)c3c2cc[nH]3)/S1
InChI	1/C19H18N4O3S/c1-26-12-4-2-11(3-5-12)10-22-19-23-18(25)16(27-19)14-7-9-21-17(24)15-13(14)6-8-20-15/h2-6,8,20H,7,9-10H2,1H3,(H,21,24)(H,22,23,25)/f/h21,23H
InChI_3D	1S/C19H18N4O3S/c1-26-12-4-2-11(3-5-12)10-22-19-23-18(25)16(27-19)14-7-9-21-17(24)15-13(14)6-8-20-15/h2-6,8,20H,7,9-10H2,1H3,(H,21,24)(H,22,23,25)/b16-14-
AuxInfo	1/1/N:18,1,2,3,4,5,16,6,17,19,8,9,7,11,10,13,12,14,15,21,22,20,23,24,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s10;w11;s13;;s11;s16;;s8;w15s19;s6s10;s12s17;s14s15;d12;d14;s9s18;s13s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;/rC:5.8554,4.1853,0;5.3003,2.5415,0;6.8078,3.8637,0;6.2527,2.2199,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;7.0113,2.8794,0;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;;8.7095,3.22,0;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;7.9587,2.5594,0;2.5534,2.5017,0;5.7564,4.6754,0;4.9245,2.2118,0;7.1822,4.1951,0;6.3496,1.7294,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;8.3792,3.5954,0;9.0398,2.8446,0;9.0849,3.5503,0;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	CHEMBL5195668_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195668_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195668_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195668_p0.sdf