CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107484 (7990)

Formula C₂₀H₁₄N₄O₂

MW 342.36

InChIKey DAEGOQLEFUNRHM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 3.6434

PSA 87.47

MR 100.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.74783

PM7_Total_Energy_ev -3978.35598

PM7_Electronic_Energy_ev -28244.48577

PM7_Dipole_Debye 3.88331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -1.829

PM7_COSMO_Area_square_ang 358.62

PM7_COSMO_Volue_cubic_ang 388.27

PM7_Electron_Affinity_ev 1.829

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 6.598

PM7_Global_Hardness_ev 3.299

PM7_Global_Softness_ev 0.30312215822976657

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -0.82475

PM7_Electrophilicity_ev 3.9855083358593513

OPENEYE_Name ~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]quinoxaline-6-carboxamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc4c(c3)nccn4

Canonical_SMILES O=C(c1ccc2c(c1)nccn2)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C20H14N4O2/c25-19-8-6-14(15-3-1-2-4-16(15)19)12-23-24-20(26)13-5-7-17-18(11-13)22-10-9-21-17/h1-12,25H,(H,24,26)/f/h24H

InChI_3D 1S/C20H14N4O2/c25-19-8-6-14(15-3-1-2-4-16(15)19)12-23-24-20(26)13-5-7-17-18(11-13)22-10-9-21-17/h1-12,25H,(H,24,26)/b23-12+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,19,14,15,12,13,16,17,18,20,21,22,23,24,26,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d10;d3;d4s12;s5d9;d6s12;s7;s9s16;d8s13;s15;s14;s10d16;s11d17;w19;s20s23;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s26;/rC:-1.7194,-7.0125,0;-2.5896,-7.5166,0;-1.7238,-6.0119,0;-3.4641,-7.0203,0;;-3.4633,-4.007,0;.8679,.5078,0;-4.3329,-4.5123,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.5903,-5.5094,0;-3.4598,-6.0147,0;0,-1.0057,0;-2.5931,-4.5094,0;1.7358,0,0;1.7371,-1.0057,0;-4.3321,-5.52,0;-1.7278,-4.0082,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.7292,-3.0082,0;-.8639,-2.5069,0;-1.732,-1.0082,0;-5.196,-6.0236,0;-1.2857,-7.2612,0;-2.5874,-8.0166,0;-1.2911,-5.7614,0;-3.8967,-7.2709,0;-.4337,.2487,0;-3.4641,-3.507,0;.8679,1.0078,0;-4.7663,-4.2631,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2944,-4.2575,0;-.4305,-2.7563,0;-5.1939,-6.5236,0;

Duplicates CHEMBL107484

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107484.sdf

Formula	C₂₀H₁₄N₄O₂
MW	342.36
InChIKey	DAEGOQLEFUNRHM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	3.6434
PSA	87.47
MR	100.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.74783
PM7_Total_Energy_ev	-3978.35598
PM7_Electronic_Energy_ev	-28244.48577
PM7_Dipole_Debye	3.88331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-1.829
PM7_COSMO_Area_square_ang	358.62
PM7_COSMO_Volue_cubic_ang	388.27
PM7_Electron_Affinity_ev	1.829
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	6.598
PM7_Global_Hardness_ev	3.299
PM7_Global_Softness_ev	0.30312215822976657
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-0.82475
PM7_Electrophilicity_ev	3.9855083358593513
OPENEYE_Name	~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]quinoxaline-6-carboxamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc4c(c3)nccn4
Canonical_SMILES	O=C(c1ccc2c(c1)nccn2)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C20H14N4O2/c25-19-8-6-14(15-3-1-2-4-16(15)19)12-23-24-20(26)13-5-7-17-18(11-13)22-10-9-21-17/h1-12,25H,(H,24,26)/f/h24H
InChI_3D	1S/C20H14N4O2/c25-19-8-6-14(15-3-1-2-4-16(15)19)12-23-24-20(26)13-5-7-17-18(11-13)22-10-9-21-17/h1-12,25H,(H,24,26)/b23-12+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,19,14,15,12,13,16,17,18,20,21,22,23,24,26,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d10;d3;d4s12;s5d9;d6s12;s7;s9s16;d8s13;s15;s14;s10d16;s11d17;w19;s20s23;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s26;/rC:-1.7194,-7.0125,0;-2.5896,-7.5166,0;-1.7238,-6.0119,0;-3.4641,-7.0203,0;;-3.4633,-4.007,0;.8679,.5078,0;-4.3329,-4.5123,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.5903,-5.5094,0;-3.4598,-6.0147,0;0,-1.0057,0;-2.5931,-4.5094,0;1.7358,0,0;1.7371,-1.0057,0;-4.3321,-5.52,0;-1.7278,-4.0082,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.7292,-3.0082,0;-.8639,-2.5069,0;-1.732,-1.0082,0;-5.196,-6.0236,0;-1.2857,-7.2612,0;-2.5874,-8.0166,0;-1.2911,-5.7614,0;-3.8967,-7.2709,0;-.4337,.2487,0;-3.4641,-3.507,0;.8679,1.0078,0;-4.7663,-4.2631,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2944,-4.2575,0;-.4305,-2.7563,0;-5.1939,-6.5236,0;
Duplicates	CHEMBL107484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107484.sdf