CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191205_t0 (2533500)

Formula C₁₅H₁₆N₂O₂

MW 256.3

InChIKey HWEOGUDNQZUNJF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.8432

PSA 65.72

MR 77.0414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.37692

PM7_Total_Energy_ev -3021.04243

PM7_Electronic_Energy_ev -20194.30827

PM7_Dipole_Debye 6.1866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 291.47

PM7_COSMO_Volue_cubic_ang 320.37

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.855656440721984

OPENEYE_Name (3~{E})-3-(5-methyl-2-oxo-hex-5-enylidene)-1,4-dihydroquinoxalin-2-one

SMILES c1ccc2c(c1)NC(=CC(=O)CCC(=C)C)C(=O)N2

Canonical_SMILES CC(=C)CCC(=O)/C=c1/[nH]c2ccccc2[nH]c1=O

InChI 1/C15H16N2O2/c1-10(2)7-8-11(18)9-14-15(19)17-13-6-4-3-5-12(13)16-14/h3-6,9,16H,1,7-8H2,2H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H16N2O2/c1-10(2)7-8-11(18)9-14-15(19)17-13-6-4-3-5-12(13)16-14/h3-6,9,16H,1,7-8H2,2H3,(H,17,19)/b14-9+

AuxInfo 1/1/N:9,13,1,2,3,4,14,15,10,11,12,5,6,7,8,16,17,19,18/F:m/rA:35nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;w7;d9;s10;s11;s11;s12s14;s5s7;s6s8;d8;d12;s1;s2;s3;s4;s9;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;8.6694,1.0036,0;4.3394,.5024,0;7.8032,1.5034,0;5.2056,.0027,0;7.803,2.5034,0;6.9373,1.0031,0;6.0714,.5029,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;5.2058,-.9973,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;8.6695,.5036,0;9.1023,1.2537,0;4.3393,1.0024,0;8.303,2.5035,0;7.303,2.5032,0;7.8028,3.0034,0;6.6872,1.4361,0;7.1874,.5702,0;6.3216,.07,0;5.8213,.9358,0;2.5999,1.0067,0;2.6037,-2.0046,0;

Duplicates CHEMBL5191205_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t0.sdf

Formula	C₁₅H₁₆N₂O₂
MW	256.3
InChIKey	HWEOGUDNQZUNJF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.8432
PSA	65.72
MR	77.0414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.37692
PM7_Total_Energy_ev	-3021.04243
PM7_Electronic_Energy_ev	-20194.30827
PM7_Dipole_Debye	6.1866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	291.47
PM7_COSMO_Volue_cubic_ang	320.37
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.855656440721984
OPENEYE_Name	(3~{E})-3-(5-methyl-2-oxo-hex-5-enylidene)-1,4-dihydroquinoxalin-2-one
SMILES	c1ccc2c(c1)NC(=CC(=O)CCC(=C)C)C(=O)N2
Canonical_SMILES	CC(=C)CCC(=O)/C=c1/[nH]c2ccccc2[nH]c1=O
InChI	1/C15H16N2O2/c1-10(2)7-8-11(18)9-14-15(19)17-13-6-4-3-5-12(13)16-14/h3-6,9,16H,1,7-8H2,2H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H16N2O2/c1-10(2)7-8-11(18)9-14-15(19)17-13-6-4-3-5-12(13)16-14/h3-6,9,16H,1,7-8H2,2H3,(H,17,19)/b14-9+
AuxInfo	1/1/N:9,13,1,2,3,4,14,15,10,11,12,5,6,7,8,16,17,19,18/F:m/rA:35nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;w7;d9;s10;s11;s11;s12s14;s5s7;s6s8;d8;d12;s1;s2;s3;s4;s9;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;8.6694,1.0036,0;4.3394,.5024,0;7.8032,1.5034,0;5.2056,.0027,0;7.803,2.5034,0;6.9373,1.0031,0;6.0714,.5029,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;5.2058,-.9973,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;8.6695,.5036,0;9.1023,1.2537,0;4.3393,1.0024,0;8.303,2.5035,0;7.303,2.5032,0;7.8028,3.0034,0;6.6872,1.4361,0;7.1874,.5702,0;6.3216,.07,0;5.8213,.9358,0;2.5999,1.0067,0;2.6037,-2.0046,0;
Duplicates	CHEMBL5191205_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t0.sdf