CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192008_p0_t0 (2534363)

Formula C₁₇H₁₃N₃O₄S

MW 355.37

InChIKey LOJWLOJPFCINOY-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.6533

PSA 139.64

MR 99.7629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.11108

PM7_Total_Energy_ev -4175.66648

PM7_Electronic_Energy_ev -28156.37467

PM7_Dipole_Debye 6.56163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 362.65

PM7_COSMO_Volue_cubic_ang 389.41

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.847396511627907

OPENEYE_Name (5~{Z})-2-amino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylene]thiazol-4-one

SMILES c1cc(cc(c1)OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)N=C(S3)N

Canonical_SMILES NC1=NC(=O)/C(=C/c2cccc(c2)OCc2ccc(cc2)[N](=O)O)/S1

InChI 1/C17H13N3O4S/c18-17-19-16(21)15(25-17)9-12-2-1-3-14(8-12)24-10-11-4-6-13(7-5-11)20(22)23/h1-9H,10H2,(H2,18,19,21)/f/h18H2

InChI_3D 1S/C17H14N3O4S/c18-17-19-16(21)15(25-17)9-12-2-1-3-14(8-12)24-10-11-4-6-13(7-5-11)20(22)23/h1-9H,10H2,(H,22,23)(H2,18,19,21)/b15-9-

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,16,17,10,9,11,12,13,14,15,19,18,20,22,21,23,24,25/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:20.5/rA:38nCCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;;s13;;s9w13;s10;s14d15;s15;s11;s20;d14;d20;s12s17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s19;s19;/rC:-2.6293,3.5258,0;-2.4167,2.5487,0;-1.5552,6.8272,0;.1412,7.191,0;-1.766,7.81,0;-.0696,8.1739,0;-1.8835,4.1998,0;-.7202,2.9126,0;-1.466,2.2386,0;-.6027,6.5226,0;-1.0243,8.4883,0;-.9252,3.8966,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-1.234,9.4661,0;-2.1856,9.7734,0;-.5889,-.8082,0;-.4921,10.1366,0;-.1833,4.5671,0;.5007,1.5426,0;-3.1053,3.6788,0;-2.7877,2.2134,0;-1.9257,6.4914,0;.6168,7.0367,0;-2.2423,7.9622,0;.3023,8.508,0;-1.9898,4.6884,0;-.2448,2.7576,0;-1.6291,.9258,0;.0959,5.6497,0;-.8819,5.44,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5192008_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192008_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192008_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192008_p0_t0.sdf

Formula	C₁₇H₁₃N₃O₄S
MW	355.37
InChIKey	LOJWLOJPFCINOY-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.6533
PSA	139.64
MR	99.7629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.11108
PM7_Total_Energy_ev	-4175.66648
PM7_Electronic_Energy_ev	-28156.37467
PM7_Dipole_Debye	6.56163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	362.65
PM7_COSMO_Volue_cubic_ang	389.41
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.847396511627907
OPENEYE_Name	(5~{Z})-2-amino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylene]thiazol-4-one
SMILES	c1cc(cc(c1)OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)N=C(S3)N
Canonical_SMILES	NC1=NC(=O)/C(=C/c2cccc(c2)OCc2ccc(cc2)[N](=O)O)/S1
InChI	1/C17H13N3O4S/c18-17-19-16(21)15(25-17)9-12-2-1-3-14(8-12)24-10-11-4-6-13(7-5-11)20(22)23/h1-9H,10H2,(H2,18,19,21)/f/h18H2
InChI_3D	1S/C17H14N3O4S/c18-17-19-16(21)15(25-17)9-12-2-1-3-14(8-12)24-10-11-4-6-13(7-5-11)20(22)23/h1-9H,10H2,(H,22,23)(H2,18,19,21)/b15-9-
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,16,17,10,9,11,12,13,14,15,19,18,20,22,21,23,24,25/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:20.5/rA:38nCCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;;s13;;s9w13;s10;s14d15;s15;s11;s20;d14;d20;s12s17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s19;s19;/rC:-2.6293,3.5258,0;-2.4167,2.5487,0;-1.5552,6.8272,0;.1412,7.191,0;-1.766,7.81,0;-.0696,8.1739,0;-1.8835,4.1998,0;-.7202,2.9126,0;-1.466,2.2386,0;-.6027,6.5226,0;-1.0243,8.4883,0;-.9252,3.8966,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-1.234,9.4661,0;-2.1856,9.7734,0;-.5889,-.8082,0;-.4921,10.1366,0;-.1833,4.5671,0;.5007,1.5426,0;-3.1053,3.6788,0;-2.7877,2.2134,0;-1.9257,6.4914,0;.6168,7.0367,0;-2.2423,7.9622,0;.3023,8.508,0;-1.9898,4.6884,0;-.2448,2.7576,0;-1.6291,.9258,0;.0959,5.6497,0;-.8819,5.44,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5192008_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192008_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192008_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192008_p0_t0.sdf