CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38571 (12388)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey CVQODEWAPZVVBU-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 -76.03151

PM7_Total_Energy_ev -2181.03824

PM7_Electronic_Energy_ev -12145.5917

PM7_Dipole_Debye 1.92197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 225.94

PM7_COSMO_Volue_cubic_ang 226.23

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 9.53

PM7_Global_Hardness_ev 4.765

PM7_Global_Softness_ev 0.2098635886673662

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.19125

PM7_Electrophilicity_ev 2.24455666316894

OPENEYE_Name (3,5-dimethylphenyl) ~{N}-methylcarbamate

SMILES c1c(cc(cc1C)OC(=O)NC)C

Canonical_SMILES CNC(=O)Oc1cc(C)cc(c1)C

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

InChI_3D 1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)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/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s5;;s7s10;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.5981,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;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;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 ChEBI38571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38571.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	CVQODEWAPZVVBU-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	-76.03151
PM7_Total_Energy_ev	-2181.03824
PM7_Electronic_Energy_ev	-12145.5917
PM7_Dipole_Debye	1.92197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	225.94
PM7_COSMO_Volue_cubic_ang	226.23
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	9.53
PM7_Global_Hardness_ev	4.765
PM7_Global_Softness_ev	0.2098635886673662
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.19125
PM7_Electrophilicity_ev	2.24455666316894
OPENEYE_Name	(3,5-dimethylphenyl) ~{N}-methylcarbamate
SMILES	c1c(cc(cc1C)OC(=O)NC)C
Canonical_SMILES	CNC(=O)Oc1cc(C)cc(c1)C
InChI	1/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)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/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s5;;s7s10;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.5981,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;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;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	ChEBI38571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38571.sdf