CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34104_t0 (10676)

Formula C₁₀H₇NO₂

MW 173.17

InChIKey RJKGJBPXVHTNJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

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 1.31

logP 3.1626

PSA 49.66

MR 51.1895

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.55856

PM7_Total_Energy_ev -2095.97243

PM7_Electronic_Energy_ev -11029.93687

PM7_Dipole_Debye 4.93091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 191.94

PM7_COSMO_Volue_cubic_ang 197.82

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.4945

PM7_Electronigativity_ev 5.4945

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.8659918363426815

OPENEYE_Name 1-nitronaphthalene

SMILES c1ccc2c(c1)cccc2[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc2c1cccc2

InChI 1/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

InChI_3D 1S/C10H8NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(12,13)/CRV:11.5/rA:20nCCCCCCCCCCN+O-OHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;d11;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;1.7312,3.0101,0;3.4632,3.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;

Duplicates ChEBI34104_t0;ChEBI34104_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34104_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34104_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34104_t0.sdf

Formula	C₁₀H₇NO₂
MW	173.17
InChIKey	RJKGJBPXVHTNJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
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	1.31
logP	3.1626
PSA	49.66
MR	51.1895
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.55856
PM7_Total_Energy_ev	-2095.97243
PM7_Electronic_Energy_ev	-11029.93687
PM7_Dipole_Debye	4.93091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	191.94
PM7_COSMO_Volue_cubic_ang	197.82
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.4945
PM7_Electronigativity_ev	5.4945
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.8659918363426815
OPENEYE_Name	1-nitronaphthalene
SMILES	c1ccc2c(c1)cccc2[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc2c1cccc2
InChI	1/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChI_3D	1S/C10H8NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(12,13)/CRV:11.5/rA:20nCCCCCCCCCCN+O-OHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;d11;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;1.7312,3.0101,0;3.4632,3.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;
Duplicates	ChEBI34104_t0;ChEBI34104_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34104_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34104_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34104_t0.sdf