CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194939_t0 (2537597)

Formula C₁₇H₁₂N₄O₃

MW 320.31

InChIKey TZPOGTWGVYTNNV-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.8939

PSA 103.51

MR 91.6364

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.69427

PM7_Total_Energy_ev -3877.3722

PM7_Electronic_Energy_ev -25857.7583

PM7_Dipole_Debye 10.64992

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 333.18

PM7_COSMO_Volue_cubic_ang 352.64

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 3.3561248244875035

OPENEYE_Name 3-[(~{E})-(1~{H}-benzimidazol-2-ylhydrazono)methyl]-7-hydroxy-chromen-2-one

SMILES c1ccc2c(c1)nc([nH]2)NN=Cc3cc4ccc(cc4oc3=O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2)/C=N/Nc1nc2c([nH]1)cccc2

InChI 1/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-9,22H,(H2,19,20,21)/f/h19,21H

InChI_3D 1S/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-9,22H,(H2,19,20,21)/b18-9+

AuxInfo 1/1/N:1,2,4,5,3,6,14,7,17,8,15,12,9,10,11,16,13,19,18,20,21,24,22,23/E:(1,2)(3,4)(13,14)(19,20)/F:2,1,5,4,3,6,14,7,17,8,15,12,10,9,11,16,13,19,20,18,21,24,22,23/rA:36nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;s15;s9d13;w17;s10s13;s13s19;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s20;s21;s24;/rC:;0,1.0058,0;8.7941,-2.0989,0;.868,-.4979,0;.868,1.5137,0;9.2992,-2.9626,0;7.793,-3.8437,0;7.794,-2.0977,0;1.736,-.0013,0;1.736,1.0058,0;7.2918,-2.9704,0;8.7988,-3.835,0;3.2858,.5022,0;7.2922,-1.231,0;6.2859,-1.2297,0;5.7837,-2.1025,0;5.7858,-.3637,0;2.6938,-.3126,0;4.7858,-.3637,0;2.6938,1.3168,0;4.2858,.5023,0;4.7837,-2.1029,0;6.2876,-2.9767,0;9.3037,-4.6981,0;-.4327,-.2506,0;-.4337,1.2545,0;9.0431,-1.6653,0;.8677,-.9979,0;.868,2.0137,0;9.7992,-2.9605,0;7.5444,-4.2775,0;7.5422,-.798,0;6.0358,.0693,0;2.8483,1.7923,0;4.5358,.9353,0;9.8037,-4.6952,0;

Duplicates CHEMBL5194939_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t0.sdf

Formula	C₁₇H₁₂N₄O₃
MW	320.31
InChIKey	TZPOGTWGVYTNNV-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.8939
PSA	103.51
MR	91.6364
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.69427
PM7_Total_Energy_ev	-3877.3722
PM7_Electronic_Energy_ev	-25857.7583
PM7_Dipole_Debye	10.64992
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	333.18
PM7_COSMO_Volue_cubic_ang	352.64
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	3.3561248244875035
OPENEYE_Name	3-[(~{E})-(1~{H}-benzimidazol-2-ylhydrazono)methyl]-7-hydroxy-chromen-2-one
SMILES	c1ccc2c(c1)nc([nH]2)NN=Cc3cc4ccc(cc4oc3=O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2)/C=N/Nc1nc2c([nH]1)cccc2
InChI	1/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-9,22H,(H2,19,20,21)/f/h19,21H
InChI_3D	1S/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-9,22H,(H2,19,20,21)/b18-9+
AuxInfo	1/1/N:1,2,4,5,3,6,14,7,17,8,15,12,9,10,11,16,13,19,18,20,21,24,22,23/E:(1,2)(3,4)(13,14)(19,20)/F:2,1,5,4,3,6,14,7,17,8,15,12,10,9,11,16,13,19,20,18,21,24,22,23/rA:36nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;s15;s9d13;w17;s10s13;s13s19;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s20;s21;s24;/rC:;0,1.0058,0;8.7941,-2.0989,0;.868,-.4979,0;.868,1.5137,0;9.2992,-2.9626,0;7.793,-3.8437,0;7.794,-2.0977,0;1.736,-.0013,0;1.736,1.0058,0;7.2918,-2.9704,0;8.7988,-3.835,0;3.2858,.5022,0;7.2922,-1.231,0;6.2859,-1.2297,0;5.7837,-2.1025,0;5.7858,-.3637,0;2.6938,-.3126,0;4.7858,-.3637,0;2.6938,1.3168,0;4.2858,.5023,0;4.7837,-2.1029,0;6.2876,-2.9767,0;9.3037,-4.6981,0;-.4327,-.2506,0;-.4337,1.2545,0;9.0431,-1.6653,0;.8677,-.9979,0;.868,2.0137,0;9.7992,-2.9605,0;7.5444,-4.2775,0;7.5422,-.798,0;6.0358,.0693,0;2.8483,1.7923,0;4.5358,.9353,0;9.8037,-4.6952,0;
Duplicates	CHEMBL5194939_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t0.sdf