CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27986 (7963)

Formula C₆H₅NO

MW 107.11

InChIKey NLRKCXQQSUWLCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.0845

PSA 29.43

MR 31.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.62216

PM7_Total_Energy_ev -1283.32177

PM7_Electronic_Energy_ev -5204.2298

PM7_Dipole_Debye 3.35102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 138.66

PM7_COSMO_Volue_cubic_ang 129.98

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.5985

PM7_Electronigativity_ev 5.5985

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.781300790203885

OPENEYE_Name nitrosobenzene

SMILES c1ccc(cc1)N=O

Canonical_SMILES O=Nc1ccccc1

InChI 1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:13nCCCCCCNOHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI27986

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27986.sdf

Formula	C₆H₅NO
MW	107.11
InChIKey	NLRKCXQQSUWLCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.0845
PSA	29.43
MR	31.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.62216
PM7_Total_Energy_ev	-1283.32177
PM7_Electronic_Energy_ev	-5204.2298
PM7_Dipole_Debye	3.35102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	138.66
PM7_COSMO_Volue_cubic_ang	129.98
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.5985
PM7_Electronigativity_ev	5.5985
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.781300790203885
OPENEYE_Name	nitrosobenzene
SMILES	c1ccc(cc1)N=O
Canonical_SMILES	O=Nc1ccccc1
InChI	1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:13nCCCCCCNOHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI27986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27986.sdf