CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38537 (12371)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey VOEYXMAFNDNNED-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

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 1.8

logP 2.1041

PSA 38.33

MR 46.0977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.37628

PM7_Total_Energy_ev -2030.88891

PM7_Electronic_Energy_ev -10639.96847

PM7_Dipole_Debye 2.36447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 206.59

PM7_COSMO_Volue_cubic_ang 203.87

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.509

PM7_Global_Hardness_ev 4.7545

PM7_Global_Softness_ev 0.2103270585760858

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.188625

PM7_Electrophilicity_ev 2.315654248606583

OPENEYE_Name m-tolyl ~{N}-methylcarbamate

SMILES c1cc(cc(c1)OC(=O)NC)C

Canonical_SMILES CNC(=O)Oc1cccc(c1)C

InChI 1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/F:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;;s7s9;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;1.7321,2.5104,0;

Duplicates ChEBI38537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38537.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	VOEYXMAFNDNNED-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
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	1.8
logP	2.1041
PSA	38.33
MR	46.0977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.37628
PM7_Total_Energy_ev	-2030.88891
PM7_Electronic_Energy_ev	-10639.96847
PM7_Dipole_Debye	2.36447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	206.59
PM7_COSMO_Volue_cubic_ang	203.87
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.509
PM7_Global_Hardness_ev	4.7545
PM7_Global_Softness_ev	0.2103270585760858
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.188625
PM7_Electrophilicity_ev	2.315654248606583
OPENEYE_Name	m-tolyl ~{N}-methylcarbamate
SMILES	c1cc(cc(c1)OC(=O)NC)C
Canonical_SMILES	CNC(=O)Oc1cccc(c1)C
InChI	1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/F:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;;s7s9;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;1.7321,2.5104,0;
Duplicates	ChEBI38537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38537.sdf