CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191205_t1 (2533501)

Formula C₁₅H₁₆N₂O₂

MW 256.3

InChIKey CPLBCMCBTWVYCM-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.391

PSA 62.82

MR 75.8977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.88215

PM7_Total_Energy_ev -3021.17701

PM7_Electronic_Energy_ev -19900.32982

PM7_Dipole_Debye 3.05701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 295.74

PM7_COSMO_Volue_cubic_ang 321.09

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.261856952196069

OPENEYE_Name 3-(5-methyl-2-oxo-hex-5-enyl)-1~{H}-quinoxalin-2-one

SMILES c1ccc2c(c1)nc(c(=O)[nH]2)CC(=O)CCC(=C)C

Canonical_SMILES CC(=C)CCC(=O)Cc1nc2ccccc2[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/h3-6H,1,7-9H2,2H3,(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/h3-6H,1,7-9H2,2H3,(H,17,19)

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;;s7;d9;s10;s11;s11;s12s14;s5d7;s6s8;d8;d12;s1;s2;s3;s4;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;8.671,.0016,0;4.3408,-.4979,0;7.805,.5017,0;5.2067,-.998,0;7.8051,1.5017,0;6.9389,.0018,0;6.0728,-.4981,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;5.2066,-1.998,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.6709,-.4984,0;9.104,.2515,0;4.5908,-.0649,0;4.0907,-.9309,0;8.3051,1.5016,0;7.3051,1.5018,0;7.8052,2.0017,0;6.689,.4348,0;7.1889,-.4312,0;5.8229,-.0651,0;6.3228,-.9311,0;2.5999,2.0124,0;

Duplicates CHEMBL5191205_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t1.sdf

Formula	C₁₅H₁₆N₂O₂
MW	256.3
InChIKey	CPLBCMCBTWVYCM-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.391
PSA	62.82
MR	75.8977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.88215
PM7_Total_Energy_ev	-3021.17701
PM7_Electronic_Energy_ev	-19900.32982
PM7_Dipole_Debye	3.05701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	295.74
PM7_COSMO_Volue_cubic_ang	321.09
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.261856952196069
OPENEYE_Name	3-(5-methyl-2-oxo-hex-5-enyl)-1~{H}-quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)[nH]2)CC(=O)CCC(=C)C
Canonical_SMILES	CC(=C)CCC(=O)Cc1nc2ccccc2[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/h3-6H,1,7-9H2,2H3,(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/h3-6H,1,7-9H2,2H3,(H,17,19)
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;;s7;d9;s10;s11;s11;s12s14;s5d7;s6s8;d8;d12;s1;s2;s3;s4;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;8.671,.0016,0;4.3408,-.4979,0;7.805,.5017,0;5.2067,-.998,0;7.8051,1.5017,0;6.9389,.0018,0;6.0728,-.4981,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;5.2066,-1.998,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.6709,-.4984,0;9.104,.2515,0;4.5908,-.0649,0;4.0907,-.9309,0;8.3051,1.5016,0;7.3051,1.5018,0;7.8052,2.0017,0;6.689,.4348,0;7.1889,-.4312,0;5.8229,-.0651,0;6.3228,-.9311,0;2.5999,2.0124,0;
Duplicates	CHEMBL5191205_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191205_t1.sdf