CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194562 (2537178)

Formula C₁₉H₁₁N₃O₂

MW 313.31

InChIKey HWQCRZVIQIRLFX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.0226

PSA 78.61

MR 94.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.8321

PM7_Total_Energy_ev -3630.00096

PM7_Electronic_Energy_ev -26468.01673

PM7_Dipole_Debye 5.75601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 310.75

PM7_COSMO_Volue_cubic_ang 342.81

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 4.02338757314015

OPENEYE_Name 8-phenyl-4,7,10-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione

SMILES c1ccc(cc1)c2c3c(c4ccccc4[nH]3)c5c(n2)C(=O)NC5=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c(c(n2)c2ccccc2)[nH]c2c1cccc2

InChI 1/C19H11N3O2/c23-18-14-13-11-8-4-5-9-12(11)20-16(13)15(10-6-2-1-3-7-10)21-17(14)19(24)22-18/h1-9,20H,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H11N3O2/c23-18-14-13-11-8-4-5-9-12(11)20-16(13)15(10-6-2-1-3-7-10)21-17(14)19(24)22-18/h1-9,20H,(H,22,23,24)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,12,10,14,11,13,16,15,17,18,19,21,20,22,23,24/E:(2,3)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d7s8;d11;d9s10;s11;s12d15;s13;s13;s17;s16d17;s14s15;s18s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;/rC:;-3.2183,5.8375,0;-.8675,.4975,0;.8675,.4975,0;-3.8061,5.0285,0;-2.2238,5.733,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3994,4.1149,0;-1.8171,4.8194,0;-.866,4.5104,0;0,2.0104,0;0,5.0104,0;-2.4049,4.0104,0;-.866,3.5104,0;0,3.0104,0;.866,4.5104,0;.2079,5.9885,0;1.6092,5.1795,0;.866,3.5104,0;-1.8171,3.2014,0;1.2024,6.0931,0;-.4612,6.7317,0;2.5873,4.9716,0;0,-.5,0;-3.4217,6.2943,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3034,5.0807,0;-1.9299,6.1375,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6933,3.7104,0;-1.9716,2.7259,0;1.4524,6.5261,0;

Duplicates CHEMBL5194562

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194562.sdf

Formula	C₁₉H₁₁N₃O₂
MW	313.31
InChIKey	HWQCRZVIQIRLFX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.0226
PSA	78.61
MR	94.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.8321
PM7_Total_Energy_ev	-3630.00096
PM7_Electronic_Energy_ev	-26468.01673
PM7_Dipole_Debye	5.75601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	310.75
PM7_COSMO_Volue_cubic_ang	342.81
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	4.02338757314015
OPENEYE_Name	8-phenyl-4,7,10-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione
SMILES	c1ccc(cc1)c2c3c(c4ccccc4[nH]3)c5c(n2)C(=O)NC5=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c(c(n2)c2ccccc2)[nH]c2c1cccc2
InChI	1/C19H11N3O2/c23-18-14-13-11-8-4-5-9-12(11)20-16(13)15(10-6-2-1-3-7-10)21-17(14)19(24)22-18/h1-9,20H,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H11N3O2/c23-18-14-13-11-8-4-5-9-12(11)20-16(13)15(10-6-2-1-3-7-10)21-17(14)19(24)22-18/h1-9,20H,(H,22,23,24)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,12,10,14,11,13,16,15,17,18,19,21,20,22,23,24/E:(2,3)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d7s8;d11;d9s10;s11;s12d15;s13;s13;s17;s16d17;s14s15;s18s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;/rC:;-3.2183,5.8375,0;-.8675,.4975,0;.8675,.4975,0;-3.8061,5.0285,0;-2.2238,5.733,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3994,4.1149,0;-1.8171,4.8194,0;-.866,4.5104,0;0,2.0104,0;0,5.0104,0;-2.4049,4.0104,0;-.866,3.5104,0;0,3.0104,0;.866,4.5104,0;.2079,5.9885,0;1.6092,5.1795,0;.866,3.5104,0;-1.8171,3.2014,0;1.2024,6.0931,0;-.4612,6.7317,0;2.5873,4.9716,0;0,-.5,0;-3.4217,6.2943,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3034,5.0807,0;-1.9299,6.1375,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6933,3.7104,0;-1.9716,2.7259,0;1.4524,6.5261,0;
Duplicates	CHEMBL5194562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194562.sdf