CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192338_t0 (2534712)

Formula C₁₅H₁₄N₂O₄

MW 286.29

InChIKey DEHWICPHGVTWBI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.2722

PSA 87.99

MR 78.9752

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.07304

PM7_Total_Energy_ev -3581.81713

PM7_Electronic_Energy_ev -23276.86468

PM7_Dipole_Debye 4.76577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 310.91

PM7_COSMO_Volue_cubic_ang 332.8

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.550895300212208

OPENEYE_Name 2-(4-methoxyphenyl)-~{N}-(3-nitrophenyl)acetamide

SMILES c1cc(cc(c1)[N+](=O)[O-])NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)[N](=O)O

InChI 1/C15H14N2O4/c1-21-14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(10-12)17(19)20/h2-8,10H,9H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H15N2O4/c1-21-14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(10-12)17(19)20/h2-8,10H,9H2,1H3,(H,16,18)(H,19,20)

AuxInfo 1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,11,12,13,16,17,19,18,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:17.5/rA:35nCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;;s9s13;s10s13;s11;s17;d13;d17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;-.8675,1.5027,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;0,2.0104,0;5.2015,-3.014,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.8646,-1.5025,0;.866,3.5104,0;6.0668,-3.5152,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;-1.3012,1.7514,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;

Duplicates CHEMBL5192338_t0;CHEMBL5192338_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192338_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192338_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192338_t0.sdf

Formula	C₁₅H₁₄N₂O₄
MW	286.29
InChIKey	DEHWICPHGVTWBI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.2722
PSA	87.99
MR	78.9752
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.07304
PM7_Total_Energy_ev	-3581.81713
PM7_Electronic_Energy_ev	-23276.86468
PM7_Dipole_Debye	4.76577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	310.91
PM7_COSMO_Volue_cubic_ang	332.8
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.550895300212208
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-(3-nitrophenyl)acetamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)[N](=O)O
InChI	1/C15H14N2O4/c1-21-14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(10-12)17(19)20/h2-8,10H,9H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H15N2O4/c1-21-14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(10-12)17(19)20/h2-8,10H,9H2,1H3,(H,16,18)(H,19,20)
AuxInfo	1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,11,12,13,16,17,19,18,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:17.5/rA:35nCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;;s9s13;s10s13;s11;s17;d13;d17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;-.8675,1.5027,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;0,2.0104,0;5.2015,-3.014,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.8646,-1.5025,0;.866,3.5104,0;6.0668,-3.5152,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;-1.3012,1.7514,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;
Duplicates	CHEMBL5192338_t0;CHEMBL5192338_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192338_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192338_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192338_t0.sdf