CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189931 (2532074)

Formula C₁₉H₁₃N₃O₄

MW 347.33

InChIKey CNHFWYOMFCHGMI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

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 2.99

logP 3.1347

PSA 107.69

MR 97.5319

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.67303

PM7_Total_Energy_ev -4246.24251

PM7_Electronic_Energy_ev -29104.45607

PM7_Dipole_Debye 4.9778

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 356.57

PM7_COSMO_Volue_cubic_ang 381.44

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.166672219391005

OPENEYE_Name ~{N}-[(~{E})-(6-hydroxy-4-oxo-chromen-3-yl)methyleneamino]-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NN=Cc3coc4ccc(cc4c3=O)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)c(co2)/C=N/NC(=O)c1cc2c([nH]1)cccc2

InChI 1/C19H13N3O4/c23-13-5-6-17-14(8-13)18(24)12(10-26-17)9-20-22-19(25)16-7-11-3-1-2-4-15(11)21-16/h1-10,21,23H,(H,22,25)/f/h22H

InChI_3D 1S/C19H13N3O4/c23-13-5-6-17-14(8-13)18(24)12(10-26-17)9-20-22-19(25)16-7-11-3-1-2-4-15(11)21-16/h1-10,21,23H,(H,22,25)/b20-9+

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,18,15,9,17,13,10,11,14,12,16,19,20,21,22,26,23,24,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;s8;d4s9;s5d10;s6d8;d7;;s10;d15s16;s17;s14;w18;s11s14;s19s20;d16;d19;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;10.3031,2.2328,0;10.7984,3.1082,0;2.6938,-.3125,0;9.2925,3.9721,0;1.736,-.0012,0;8.7915,3.1067,0;1.736,1.0058,0;9.2961,2.2353,0;10.2931,3.9777,0;3.2858,.5023,0;7.7905,1.3632,0;7.79,3.1054,0;7.2857,2.2346,0;6.2857,2.2345,0;4.2858,.5024,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;7.29,3.9714,0;4.7859,-.3636,0;8.7996,1.3626,0;10.7895,4.8458,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;10.5544,1.8005,0;11.2984,3.111,0;2.8483,-.788,0;9.0416,4.4046,0;7.5406,.9301,0;6.0357,2.6675,0;2.8483,1.7924,0;4.5357,1.8014,0;10.5377,5.2778,0;

Duplicates CHEMBL5189931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189931.sdf

Formula	C₁₉H₁₃N₃O₄
MW	347.33
InChIKey	CNHFWYOMFCHGMI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
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	2.99
logP	3.1347
PSA	107.69
MR	97.5319
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.67303
PM7_Total_Energy_ev	-4246.24251
PM7_Electronic_Energy_ev	-29104.45607
PM7_Dipole_Debye	4.9778
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	356.57
PM7_COSMO_Volue_cubic_ang	381.44
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.166672219391005
OPENEYE_Name	~{N}-[(~{E})-(6-hydroxy-4-oxo-chromen-3-yl)methyleneamino]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NN=Cc3coc4ccc(cc4c3=O)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)c(co2)/C=N/NC(=O)c1cc2c([nH]1)cccc2
InChI	1/C19H13N3O4/c23-13-5-6-17-14(8-13)18(24)12(10-26-17)9-20-22-19(25)16-7-11-3-1-2-4-15(11)21-16/h1-10,21,23H,(H,22,25)/f/h22H
InChI_3D	1S/C19H13N3O4/c23-13-5-6-17-14(8-13)18(24)12(10-26-17)9-20-22-19(25)16-7-11-3-1-2-4-15(11)21-16/h1-10,21,23H,(H,22,25)/b20-9+
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,18,15,9,17,13,10,11,14,12,16,19,20,21,22,26,23,24,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;s8;d4s9;s5d10;s6d8;d7;;s10;d15s16;s17;s14;w18;s11s14;s19s20;d16;d19;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;10.3031,2.2328,0;10.7984,3.1082,0;2.6938,-.3125,0;9.2925,3.9721,0;1.736,-.0012,0;8.7915,3.1067,0;1.736,1.0058,0;9.2961,2.2353,0;10.2931,3.9777,0;3.2858,.5023,0;7.7905,1.3632,0;7.79,3.1054,0;7.2857,2.2346,0;6.2857,2.2345,0;4.2858,.5024,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;7.29,3.9714,0;4.7859,-.3636,0;8.7996,1.3626,0;10.7895,4.8458,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;10.5544,1.8005,0;11.2984,3.111,0;2.8483,-.788,0;9.0416,4.4046,0;7.5406,.9301,0;6.0357,2.6675,0;2.8483,1.7924,0;4.5357,1.8014,0;10.5377,5.2778,0;
Duplicates	CHEMBL5189931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189931.sdf