CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188327 (2530297)

Formula C₁₉H₁₃N₃O₃

MW 331.33

InChIKey DJDXVPQSBQHAEY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.4291

PSA 87.46

MR 95.5089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.82412

PM7_Total_Energy_ev -3950.90283

PM7_Electronic_Energy_ev -27042.21193

PM7_Dipole_Debye 5.35648

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 347.3

PM7_COSMO_Volue_cubic_ang 371.23

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.0948513547733603

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

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NN=Cc3coc4ccccc4c3=O

Canonical_SMILES O=C(c1cc2c([nH]1)cccc2)N/N=C/c1coc2c(c1=O)cccc2

InChI 1/C19H13N3O3/c23-18-13(11-25-17-8-4-2-6-14(17)18)10-20-22-19(24)16-9-12-5-1-3-7-15(12)21-16/h1-11,21H,(H,22,24)/f/h22H

InChI_3D 1S/C19H13N3O3/c23-18-13(11-25-17-8-4-2-6-14(17)18)10-20-22-19(24)16-9-12-5-1-3-7-15(12)21-16/h1-11,21H,(H,22,24)/b20-10+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,18,15,10,17,11,12,14,13,16,19,20,21,22,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;d7s10;d8s11;d9;;s11;d15s16;s17;s14;w18;s12s14;s19s20;d16;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s21;s22;/rC:;10.2931,3.9777,0;0,1.0058,0;10.7984,3.1082,0;.868,-.4978,0;9.2925,3.9721,0;.868,1.5138,0;10.3031,2.2328,0;2.6938,-.3125,0;1.736,-.0012,0;8.7915,3.1067,0;1.736,1.0058,0;9.2961,2.2353,0;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;-.4327,-.2506,0;10.5413,4.4118,0;-.4337,1.2545,0;11.2984,3.111,0;.8677,-.9978,0;9.0416,4.4046,0;.868,2.0138,0;10.5544,1.8005,0;2.8483,-.788,0;7.5406,.9301,0;6.0357,2.6675,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5188327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188327.sdf

Formula	C₁₉H₁₃N₃O₃
MW	331.33
InChIKey	DJDXVPQSBQHAEY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.4291
PSA	87.46
MR	95.5089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.82412
PM7_Total_Energy_ev	-3950.90283
PM7_Electronic_Energy_ev	-27042.21193
PM7_Dipole_Debye	5.35648
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	347.3
PM7_COSMO_Volue_cubic_ang	371.23
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.0948513547733603
OPENEYE_Name	~{N}-[(~{E})-(4-oxochromen-3-yl)methyleneamino]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NN=Cc3coc4ccccc4c3=O
Canonical_SMILES	O=C(c1cc2c([nH]1)cccc2)N/N=C/c1coc2c(c1=O)cccc2
InChI	1/C19H13N3O3/c23-18-13(11-25-17-8-4-2-6-14(17)18)10-20-22-19(24)16-9-12-5-1-3-7-15(12)21-16/h1-11,21H,(H,22,24)/f/h22H
InChI_3D	1S/C19H13N3O3/c23-18-13(11-25-17-8-4-2-6-14(17)18)10-20-22-19(24)16-9-12-5-1-3-7-15(12)21-16/h1-11,21H,(H,22,24)/b20-10+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,18,15,10,17,11,12,14,13,16,19,20,21,22,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;d7s10;d8s11;d9;;s11;d15s16;s17;s14;w18;s12s14;s19s20;d16;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s21;s22;/rC:;10.2931,3.9777,0;0,1.0058,0;10.7984,3.1082,0;.868,-.4978,0;9.2925,3.9721,0;.868,1.5138,0;10.3031,2.2328,0;2.6938,-.3125,0;1.736,-.0012,0;8.7915,3.1067,0;1.736,1.0058,0;9.2961,2.2353,0;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;-.4327,-.2506,0;10.5413,4.4118,0;-.4337,1.2545,0;11.2984,3.111,0;.8677,-.9978,0;9.0416,4.4046,0;.868,2.0138,0;10.5544,1.8005,0;2.8483,-.788,0;7.5406,.9301,0;6.0357,2.6675,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5188327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188327.sdf