CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3390 (1223)

Formula C₁₂H₁₁NO₂

MW 201.22

InChIKey CVXBEEMKQHEXEN-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.9489

PSA 38.33

MR 58.6377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.94318

PM7_Total_Energy_ev -2398.84018

PM7_Electronic_Energy_ev -14109.75826

PM7_Dipole_Debye 2.50979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 230.23

PM7_COSMO_Volue_cubic_ang 240.95

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.846909793814433

OPENEYE_Name 1-naphthyl ~{N}-methylcarbamate

SMILES c1ccc2c(c1)cccc2OC(=O)NC

Canonical_SMILES CNC(=O)Oc1cccc2c1cccc2

InChI 1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,2,3,4,6,5,7,8,9,10,11,13,14,15/F:m/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11s12;d11;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;/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;3.4632,3.0147,0;4.3252,4.517,0;3.4605,4.0147,0;4.3306,2.517,0;2.5985,2.5124,0;-.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;4.0741,4.9494,0;4.5764,4.0847,0;4.7576,4.7682,0;3.0269,4.2635,0;

Duplicates ChEBI3390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3390.sdf

Formula	C₁₂H₁₁NO₂
MW	201.22
InChIKey	CVXBEEMKQHEXEN-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.9489
PSA	38.33
MR	58.6377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.94318
PM7_Total_Energy_ev	-2398.84018
PM7_Electronic_Energy_ev	-14109.75826
PM7_Dipole_Debye	2.50979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	230.23
PM7_COSMO_Volue_cubic_ang	240.95
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.846909793814433
OPENEYE_Name	1-naphthyl ~{N}-methylcarbamate
SMILES	c1ccc2c(c1)cccc2OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1cccc2c1cccc2
InChI	1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,2,3,4,6,5,7,8,9,10,11,13,14,15/F:m/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11s12;d11;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;/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;3.4632,3.0147,0;4.3252,4.517,0;3.4605,4.0147,0;4.3306,2.517,0;2.5985,2.5124,0;-.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;4.0741,4.9494,0;4.5764,4.0847,0;4.7576,4.7682,0;3.0269,4.2635,0;
Duplicates	ChEBI3390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3390.sdf