CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189112 (2531151)

Formula C₂₀H₁₅N₃O₃

MW 345.36

InChIKey PVTFVZQJZDTSMH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

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 4.18

logP 3.7375

PSA 87.46

MR 100.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.67574

PM7_Total_Energy_ev -4101.03221

PM7_Electronic_Energy_ev -28901.0901

PM7_Dipole_Debye 4.97678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 366.1

PM7_COSMO_Volue_cubic_ang 392.78

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.052402102538199

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

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

Canonical_SMILES Cc1ccc2c(c1)c(=O)c(co2)/C=N/NC(=O)c1cc2c([nH]1)cccc2

InChI 1/C20H15N3O3/c1-12-6-7-18-15(8-12)19(24)14(11-26-18)10-21-23-20(25)17-9-13-4-2-3-5-16(13)22-17/h2-11,22H,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H15N3O3/c1-12-6-7-18-15(8-12)19(24)14(11-26-18)10-21-23-20(25)17-9-13-4-2-3-5-16(13)22-17/h2-11,22H,1H3,(H,23,25)/b21-10+

AuxInfo 1/1/N:20,1,2,3,5,4,6,8,7,18,15,11,9,17,10,12,14,13,16,19,21,22,23,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d8;d5s9;s6d10;d7;;s10;d15s16;s17;s14;s11;w18;s12s14;s19s21;d16;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s20;s20;s20;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;10.7984,3.1082,0;.868,1.5138,0;10.3031,2.2328,0;2.6938,-.3125,0;9.2925,3.9721,0;1.736,-.0012,0;8.7915,3.1067,0;10.2931,3.9777,0;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;10.7895,4.8458,0;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;-.4337,1.2545,0;.8677,-.9978,0;11.2984,3.111,0;.868,2.0138,0;10.5544,1.8005,0;2.8483,-.788,0;9.0416,4.4046,0;7.5406,.9301,0;6.0357,2.6675,0;10.3555,5.094,0;11.0377,5.2799,0;11.2236,4.5977,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5189112

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189112.sdf

Formula	C₂₀H₁₅N₃O₃
MW	345.36
InChIKey	PVTFVZQJZDTSMH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
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	4.18
logP	3.7375
PSA	87.46
MR	100.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.67574
PM7_Total_Energy_ev	-4101.03221
PM7_Electronic_Energy_ev	-28901.0901
PM7_Dipole_Debye	4.97678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	366.1
PM7_COSMO_Volue_cubic_ang	392.78
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.052402102538199
OPENEYE_Name	~{N}-[(~{E})-(6-methyl-4-oxo-chromen-3-yl)methyleneamino]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NN=Cc3coc4ccc(cc4c3=O)C
Canonical_SMILES	Cc1ccc2c(c1)c(=O)c(co2)/C=N/NC(=O)c1cc2c([nH]1)cccc2
InChI	1/C20H15N3O3/c1-12-6-7-18-15(8-12)19(24)14(11-26-18)10-21-23-20(25)17-9-13-4-2-3-5-16(13)22-17/h2-11,22H,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H15N3O3/c1-12-6-7-18-15(8-12)19(24)14(11-26-18)10-21-23-20(25)17-9-13-4-2-3-5-16(13)22-17/h2-11,22H,1H3,(H,23,25)/b21-10+
AuxInfo	1/1/N:20,1,2,3,5,4,6,8,7,18,15,11,9,17,10,12,14,13,16,19,21,22,23,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d8;d5s9;s6d10;d7;;s10;d15s16;s17;s14;s11;w18;s12s14;s19s21;d16;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s20;s20;s20;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;10.7984,3.1082,0;.868,1.5138,0;10.3031,2.2328,0;2.6938,-.3125,0;9.2925,3.9721,0;1.736,-.0012,0;8.7915,3.1067,0;10.2931,3.9777,0;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;10.7895,4.8458,0;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;-.4337,1.2545,0;.8677,-.9978,0;11.2984,3.111,0;.868,2.0138,0;10.5544,1.8005,0;2.8483,-.788,0;9.0416,4.4046,0;7.5406,.9301,0;6.0357,2.6675,0;10.3555,5.094,0;11.0377,5.2799,0;11.2236,4.5977,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5189112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189112.sdf