CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34040_t0 (10627)

Formula C₁₄H₁₂N₂O₄

MW 272.26

InChIKey BSNKHEKTRWNNAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 4.1174

PSA 99.32

MR 75.185

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.59786

PM7_Total_Energy_ev -3429.13252

PM7_Electronic_Energy_ev -20616.63991

PM7_Dipole_Debye 0.00851

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.591

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 294.29

PM7_COSMO_Volue_cubic_ang 313.53

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 10.591

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -6.0805

PM7_Electronigativity_ev 6.0805

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 4.098490217270813

OPENEYE_Name 1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene

SMILES c1cc(ccc1CCc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)CCc1ccc(cc1)[N](=O)O

InChI 1/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2

InChI_3D 1S/C14H14N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2,(H,17,18)(H,19,20)

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,19,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:15.5,16.5/rA:32nCCCCCCCCCCCCCCN+N+O-O-OOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s11;s12;s15;s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.5027,0;-.8675,-4.5027,0;;0,-3,0;0,2.0104,0;0,-5.0104,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.0104,0;-.866,3.5104,0;.866,-6.5104,0;.866,3.5104,0;-.866,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.7514,0;-1.3012,-4.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;

Duplicates ChEBI34040_t0;ChEBI34040_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34040_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34040_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34040_t0.sdf

Formula	C₁₄H₁₂N₂O₄
MW	272.26
InChIKey	BSNKHEKTRWNNAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	4.1174
PSA	99.32
MR	75.185
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.59786
PM7_Total_Energy_ev	-3429.13252
PM7_Electronic_Energy_ev	-20616.63991
PM7_Dipole_Debye	0.00851
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.591
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	294.29
PM7_COSMO_Volue_cubic_ang	313.53
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	10.591
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-6.0805
PM7_Electronigativity_ev	6.0805
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	4.098490217270813
OPENEYE_Name	1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene
SMILES	c1cc(ccc1CCc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)CCc1ccc(cc1)[N](=O)O
InChI	1/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
InChI_3D	1S/C14H14N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2,(H,17,18)(H,19,20)
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,19,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:15.5,16.5/rA:32nCCCCCCCCCCCCCCN+N+O-O-OOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s11;s12;s15;s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.5027,0;-.8675,-4.5027,0;;0,-3,0;0,2.0104,0;0,-5.0104,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.0104,0;-.866,3.5104,0;.866,-6.5104,0;.866,3.5104,0;-.866,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.7514,0;-1.3012,-4.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;
Duplicates	ChEBI34040_t0;ChEBI34040_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34040_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34040_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34040_t0.sdf