CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190348_p0 (2532554)

Formula C₁₈H₁₆N₄O₂S

MW 352.41

InChIKey XTZXYTLLDWYQLB-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

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 1.96

logP 2.9361

PSA 111.65

MR 105.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.20908

PM7_Total_Energy_ev -3938.4082

PM7_Electronic_Energy_ev -29131.22868

PM7_Dipole_Debye 2.02788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 352.98

PM7_COSMO_Volue_cubic_ang 394.71

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.1766828180737217

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

SMILES c1ccc(cc1)CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2

Canonical_SMILES O=C1N/C(=NCc2ccccc2)/S/C/1=C1/CCNC(=O)c2c1cc[nH]2

InChI 1/C18H16N4O2S/c23-16-14-12(6-8-19-14)13(7-9-20-16)15-17(24)22-18(25-15)21-10-11-4-2-1-3-5-11/h1-6,8,19H,7,9-10H2,(H,20,23)(H,21,22,24)/f/h20,22H

InChI_3D 1S/C18H16N4O2S/c23-16-14-12(6-8-19-14)13(7-9-20-16)15-17(24)22-18(25-15)21-10-11-4-2-1-3-5-11/h1-6,8,19H,7,9-10H2,(H,20,23)(H,21,22,24)/b15-13-

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,17,18,9,8,11,10,13,12,14,15,20,21,19,22,23,24,25/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;s10;w11;s13;;s11;s16;s9;w15s18;s7s10;s12s17;s14s15;d12;d14;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:7.0113,2.8794,0;6.8174,3.8605,0;6.2624,2.2166,0;5.8651,4.1821,0;5.31,2.5382,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;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;7.485,2.7194,0;7.1933,4.1902,0;6.3614,1.7266,0;5.7682,4.6726,0;4.9356,2.2069,0;3.315,1.2887,0;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 CHEMBL5190348_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190348_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190348_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190348_p0.sdf

Formula	C₁₈H₁₆N₄O₂S
MW	352.41
InChIKey	XTZXYTLLDWYQLB-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
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	1.96
logP	2.9361
PSA	111.65
MR	105.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.20908
PM7_Total_Energy_ev	-3938.4082
PM7_Electronic_Energy_ev	-29131.22868
PM7_Dipole_Debye	2.02788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	352.98
PM7_COSMO_Volue_cubic_ang	394.71
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.1766828180737217
OPENEYE_Name	(2~{E},5~{Z})-2-benzylimino-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one
SMILES	c1ccc(cc1)CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2
Canonical_SMILES	O=C1N/C(=NCc2ccccc2)/S/C/1=C1/CCNC(=O)c2c1cc[nH]2
InChI	1/C18H16N4O2S/c23-16-14-12(6-8-19-14)13(7-9-20-16)15-17(24)22-18(25-15)21-10-11-4-2-1-3-5-11/h1-6,8,19H,7,9-10H2,(H,20,23)(H,21,22,24)/f/h20,22H
InChI_3D	1S/C18H16N4O2S/c23-16-14-12(6-8-19-14)13(7-9-20-16)15-17(24)22-18(25-15)21-10-11-4-2-1-3-5-11/h1-6,8,19H,7,9-10H2,(H,20,23)(H,21,22,24)/b15-13-
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,17,18,9,8,11,10,13,12,14,15,20,21,19,22,23,24,25/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;s10;w11;s13;;s11;s16;s9;w15s18;s7s10;s12s17;s14s15;d12;d14;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:7.0113,2.8794,0;6.8174,3.8605,0;6.2624,2.2166,0;5.8651,4.1821,0;5.31,2.5382,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;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;7.485,2.7194,0;7.1933,4.1902,0;6.3614,1.7266,0;5.7682,4.6726,0;4.9356,2.2069,0;3.315,1.2887,0;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	CHEMBL5190348_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190348_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190348_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190348_p0.sdf