CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34108 (10679)

Formula C₁₀H₇NO

MW 157.17

InChIKey HXOPMUIUKYURIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

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 2.84

logP 3.2377

PSA 29.43

MR 49.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.56144

PM7_Total_Energy_ev -1801.39217

PM7_Electronic_Energy_ev -9272.33156

PM7_Dipole_Debye 3.09683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 183.51

PM7_COSMO_Volue_cubic_ang 186.65

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 3.754521669341894

OPENEYE_Name 1-nitrosonaphthalene

SMILES c1ccc2c(c1)cccc2N=O

Canonical_SMILES O=Nc1cccc2c1cccc2

InChI 1/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

InChI_3D 1S/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12/rA:19nCCCCCCCCCCNOHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;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;-.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 ChEBI34108

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34108.sdf

Formula	C₁₀H₇NO
MW	157.17
InChIKey	HXOPMUIUKYURIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
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	2.84
logP	3.2377
PSA	29.43
MR	49.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.56144
PM7_Total_Energy_ev	-1801.39217
PM7_Electronic_Energy_ev	-9272.33156
PM7_Dipole_Debye	3.09683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	183.51
PM7_COSMO_Volue_cubic_ang	186.65
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	3.754521669341894
OPENEYE_Name	1-nitrosonaphthalene
SMILES	c1ccc2c(c1)cccc2N=O
Canonical_SMILES	O=Nc1cccc2c1cccc2
InChI	1/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChI_3D	1S/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12/rA:19nCCCCCCCCCCNOHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;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;-.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	ChEBI34108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34108.sdf