CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194518_t0 (2537135)

Formula C₁₇H₁₂N₄O₃

MW 320.31

InChIKey KKVPQRIQFHIWNN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.7124

PSA 104.01

MR 90.1527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.48837

PM7_Total_Energy_ev -3875.47476

PM7_Electronic_Energy_ev -25357.09103

PM7_Dipole_Debye 6.92973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.904

PM7_COSMO_Area_square_ang 340.08

PM7_COSMO_Volue_cubic_ang 357.52

PM7_Electron_Affinity_ev 1.904

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -5.5645

PM7_Electronigativity_ev 5.5645

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 4.229430439830624

OPENEYE_Name 4-nitro-~{N}-[(~{E})-2-quinolylmethyleneamino]benzamide

SMILES c1ccc2c(c1)ccc(n2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1)[N](=O)O)N/N=C/c1ccc2c(n1)cccc2

InChI 1/C17H12N4O3/c22-17(13-6-9-15(10-7-13)21(23)24)20-18-11-14-8-5-12-3-1-2-4-16(12)19-14/h1-11H,(H,20,22)/f/h20H

InChI_3D 1S/C17H13N4O3/c22-17(13-6-9-15(10-7-13)21(23)24)20-18-11-14-8-5-12-3-1-2-4-16(12)19-14/h1-11H,(H,20,22)(H,23,24)/b18-11+

AuxInfo 1/1/N:1,2,3,7,4,5,6,10,8,9,16,11,12,15,14,13,17,19,18,20,21,23,22,24/E:(6,7)(9,10)(23,24)/F:m/E:m/CRV:21.5/rA:36nCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;s15;s12;s13d15;w16;s17s19;s14;s21;d17;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.1039,5.4875,0;6.9634,3.9804,0;.8707,1.5185,0;6.9771,5.9855,0;7.8366,4.4783,0;3.4805,-.0073,0;1.7371,0,0;6.1015,4.4875,0;1.7414,1.0089,0;7.8479,5.4834,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2328,3.9921,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;8.7166,5.9788,0;8.7219,6.9788,0;4.3695,4.4967,0;9.5799,5.4742,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6719,5.7392,0;6.96,3.4804,0;.8707,2.0185,0;6.9783,6.4855,0;8.2675,4.2247,0;3.9121,-.2597,0;4.7852,1.2445,0;5.6592,2.7398,0;

Duplicates CHEMBL5194518_t0;CHEMBL5194518_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194518_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194518_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194518_t0.sdf

Formula	C₁₇H₁₂N₄O₃
MW	320.31
InChIKey	KKVPQRIQFHIWNN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.7124
PSA	104.01
MR	90.1527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.48837
PM7_Total_Energy_ev	-3875.47476
PM7_Electronic_Energy_ev	-25357.09103
PM7_Dipole_Debye	6.92973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.904
PM7_COSMO_Area_square_ang	340.08
PM7_COSMO_Volue_cubic_ang	357.52
PM7_Electron_Affinity_ev	1.904
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-5.5645
PM7_Electronigativity_ev	5.5645
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	4.229430439830624
OPENEYE_Name	4-nitro-~{N}-[(~{E})-2-quinolylmethyleneamino]benzamide
SMILES	c1ccc2c(c1)ccc(n2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1)[N](=O)O)N/N=C/c1ccc2c(n1)cccc2
InChI	1/C17H12N4O3/c22-17(13-6-9-15(10-7-13)21(23)24)20-18-11-14-8-5-12-3-1-2-4-16(12)19-14/h1-11H,(H,20,22)/f/h20H
InChI_3D	1S/C17H13N4O3/c22-17(13-6-9-15(10-7-13)21(23)24)20-18-11-14-8-5-12-3-1-2-4-16(12)19-14/h1-11H,(H,20,22)(H,23,24)/b18-11+
AuxInfo	1/1/N:1,2,3,7,4,5,6,10,8,9,16,11,12,15,14,13,17,19,18,20,21,23,22,24/E:(6,7)(9,10)(23,24)/F:m/E:m/CRV:21.5/rA:36nCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;s15;s12;s13d15;w16;s17s19;s14;s21;d17;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.1039,5.4875,0;6.9634,3.9804,0;.8707,1.5185,0;6.9771,5.9855,0;7.8366,4.4783,0;3.4805,-.0073,0;1.7371,0,0;6.1015,4.4875,0;1.7414,1.0089,0;7.8479,5.4834,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2328,3.9921,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;8.7166,5.9788,0;8.7219,6.9788,0;4.3695,4.4967,0;9.5799,5.4742,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6719,5.7392,0;6.96,3.4804,0;.8707,2.0185,0;6.9783,6.4855,0;8.2675,4.2247,0;3.9121,-.2597,0;4.7852,1.2445,0;5.6592,2.7398,0;
Duplicates	CHEMBL5194518_t0;CHEMBL5194518_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194518_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194518_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194518_t0.sdf