CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190595_t0 (104533)

Formula C₁₃H₁₁NO₂

MW 213.24

InChIKey IDSGFSCSMXRJON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.6002

PSA 49.66

MR 63.1365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.82212

PM7_Total_Energy_ev -2518.73824

PM7_Electronic_Energy_ev -14668.26494

PM7_Dipole_Debye 5.67515

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 244.72

PM7_COSMO_Volue_cubic_ang 258.39

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -5.5725

PM7_Electronigativity_ev 5.5725

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 3.5878401213171576

OPENEYE_Name 1-benzyl-4-nitro-benzene

SMILES c1ccc(cc1)Cc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)Cc1ccccc1

InChI 1/C13H11NO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2

InChI_3D 1S/C13H12NO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:14.5/rA:27nCCCCCCCCCCCCCN+O-OHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;s12;s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;0,3.0104,0;0,7.0208,0;-.866,7.5208,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI190595_t0;ChEBI190595_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190595_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190595_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190595_t0.sdf

Formula	C₁₃H₁₁NO₂
MW	213.24
InChIKey	IDSGFSCSMXRJON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.6002
PSA	49.66
MR	63.1365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.82212
PM7_Total_Energy_ev	-2518.73824
PM7_Electronic_Energy_ev	-14668.26494
PM7_Dipole_Debye	5.67515
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	244.72
PM7_COSMO_Volue_cubic_ang	258.39
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-5.5725
PM7_Electronigativity_ev	5.5725
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	3.5878401213171576
OPENEYE_Name	1-benzyl-4-nitro-benzene
SMILES	c1ccc(cc1)Cc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)Cc1ccccc1
InChI	1/C13H11NO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
InChI_3D	1S/C13H12NO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:14.5/rA:27nCCCCCCCCCCCCCN+O-OHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;s12;s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;0,3.0104,0;0,7.0208,0;-.866,7.5208,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI190595_t0;ChEBI190595_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190595_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190595_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190595_t0.sdf