CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35048 (11450)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey WCJYTPVNMWIZCG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

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 2.1

logP 2.4125

PSA 38.33

MR 51.0637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.79158

PM7_Total_Energy_ev -2180.98339

PM7_Electronic_Energy_ev -12155.33636

PM7_Dipole_Debye 1.78158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 223.49

PM7_COSMO_Volue_cubic_ang 225.91

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 9.306

PM7_Global_Hardness_ev 4.653

PM7_Global_Softness_ev 0.2149151085321298

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -1.16325

PM7_Electrophilicity_ev 2.1692509133892113

OPENEYE_Name (3,4-dimethylphenyl) ~{N}-methylcarbamate

SMILES c1cc(cc(c1C)C)OC(=O)NC

Canonical_SMILES CNC(=O)Oc1ccc(c(c1)C)C

InChI 1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13/F:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;;s7s10;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.7328,-.0038,0;-1.7321,5.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;-.433,4.7604,0;

Duplicates ChEBI35048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35048.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	WCJYTPVNMWIZCG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
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	2.1
logP	2.4125
PSA	38.33
MR	51.0637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.79158
PM7_Total_Energy_ev	-2180.98339
PM7_Electronic_Energy_ev	-12155.33636
PM7_Dipole_Debye	1.78158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	223.49
PM7_COSMO_Volue_cubic_ang	225.91
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	9.306
PM7_Global_Hardness_ev	4.653
PM7_Global_Softness_ev	0.2149151085321298
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-1.16325
PM7_Electrophilicity_ev	2.1692509133892113
OPENEYE_Name	(3,4-dimethylphenyl) ~{N}-methylcarbamate
SMILES	c1cc(cc(c1C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc(c(c1)C)C
InChI	1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13/F:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;;s7s10;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.7328,-.0038,0;-1.7321,5.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;-.433,4.7604,0;
Duplicates	ChEBI35048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35048.sdf