CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192979_t0 (2535431)

Formula C₁₄H₁₂N₂O₄

MW 272.26

InChIKey BIDSJTFCLFZENE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.9692

PSA 98.99

MR 74.5062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.28837

PM7_Total_Energy_ev -3432.32046

PM7_Electronic_Energy_ev -21279.27258

PM7_Dipole_Debye 4.73266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 292.11

PM7_COSMO_Volue_cubic_ang 311.52

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.7713398861872736

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

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

Canonical_SMILES O=C(Nc1cccc(c1)O)Cc1ccc(cc1)[N](=O)O

InChI 1/C14H12N2O4/c17-13-3-1-2-11(9-13)15-14(18)8-10-4-6-12(7-5-10)16(19)20/h1-7,9,17H,8H2,(H,15,18)/f/h15H

InChI_3D 1S/C14H13N2O4/c17-13-3-1-2-11(9-13)15-14(18)8-10-4-6-12(7-5-10)16(19)20/h1-7,9,17H,8H2,(H,15,18)(H,19,20)

AuxInfo 1/1/N:1,4,7,2,3,5,6,14,8,9,10,11,12,13,15,16,20,18,17,19/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:16.5/rA:32nCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;s9s13;s10s13;s11;s16;d13;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s20;/rC:-.8675,.4975,0;5.1955,-.0062,0;4.3258,-1.5075,0;;6.0653,-.5101,0;5.1956,-2.0114,0;-.8675,1.5027,0;.8675,1.5027,0;4.3301,-.5075,0;.8675,.4975,0;6.0697,-1.5152,0;0,2.0104,0;2.5995,.495,0;3.4648,-.0063,0;1.7328,-.0038,0;6.935,-2.0165,0;7.8018,-1.5178,0;2.601,1.495,0;6.9336,-3.0165,0;0,3.0104,0;-1.3001,.2469,0;5.1955,.4938,0;3.8921,-1.7563,0;0,-.5,0;6.4979,-.2595,0;5.1934,-2.5114,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates CHEMBL5192979_t0;CHEMBL5192979_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192979_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192979_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192979_t0.sdf

Formula	C₁₄H₁₂N₂O₄
MW	272.26
InChIKey	BIDSJTFCLFZENE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.9692
PSA	98.99
MR	74.5062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.28837
PM7_Total_Energy_ev	-3432.32046
PM7_Electronic_Energy_ev	-21279.27258
PM7_Dipole_Debye	4.73266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	292.11
PM7_COSMO_Volue_cubic_ang	311.52
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.7713398861872736
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(4-nitrophenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1cccc(c1)O)Cc1ccc(cc1)[N](=O)O
InChI	1/C14H12N2O4/c17-13-3-1-2-11(9-13)15-14(18)8-10-4-6-12(7-5-10)16(19)20/h1-7,9,17H,8H2,(H,15,18)/f/h15H
InChI_3D	1S/C14H13N2O4/c17-13-3-1-2-11(9-13)15-14(18)8-10-4-6-12(7-5-10)16(19)20/h1-7,9,17H,8H2,(H,15,18)(H,19,20)
AuxInfo	1/1/N:1,4,7,2,3,5,6,14,8,9,10,11,12,13,15,16,20,18,17,19/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:16.5/rA:32nCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;s9s13;s10s13;s11;s16;d13;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s20;/rC:-.8675,.4975,0;5.1955,-.0062,0;4.3258,-1.5075,0;;6.0653,-.5101,0;5.1956,-2.0114,0;-.8675,1.5027,0;.8675,1.5027,0;4.3301,-.5075,0;.8675,.4975,0;6.0697,-1.5152,0;0,2.0104,0;2.5995,.495,0;3.4648,-.0063,0;1.7328,-.0038,0;6.935,-2.0165,0;7.8018,-1.5178,0;2.601,1.495,0;6.9336,-3.0165,0;0,3.0104,0;-1.3001,.2469,0;5.1955,.4938,0;3.8921,-1.7563,0;0,-.5,0;6.4979,-.2595,0;5.1934,-2.5114,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	CHEMBL5192979_t0;CHEMBL5192979_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192979_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192979_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192979_t0.sdf