CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34871 (11312)

Formula C₁₀H₉NO

MW 159.19

InChIKey CWFINLADSFPMHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.7139

PSA 32.26

MR 49.1762

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.4017

PM7_Total_Energy_ev -1829.21277

PM7_Electronic_Energy_ev -9736.10902

PM7_Dipole_Debye 1.12783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 188.29

PM7_COSMO_Volue_cubic_ang 192.15

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.5161114864864866

OPENEYE_Name ~{N}-(1-naphthyl)hydroxylamine

SMILES c1ccc2c(c1)cccc2NO

Canonical_SMILES ONc1cccc2c1cccc2

InChI 1/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H

InChI_3D 1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s12;/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;3.0309,2.7636,0;1.7298,3.5101,0;

Duplicates ChEBI34871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34871.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	CWFINLADSFPMHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.7139
PSA	32.26
MR	49.1762
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.4017
PM7_Total_Energy_ev	-1829.21277
PM7_Electronic_Energy_ev	-9736.10902
PM7_Dipole_Debye	1.12783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	188.29
PM7_COSMO_Volue_cubic_ang	192.15
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.5161114864864866
OPENEYE_Name	~{N}-(1-naphthyl)hydroxylamine
SMILES	c1ccc2c(c1)cccc2NO
Canonical_SMILES	ONc1cccc2c1cccc2
InChI	1/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H
InChI_3D	1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s12;/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;3.0309,2.7636,0;1.7298,3.5101,0;
Duplicates	ChEBI34871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34871.sdf