CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38894 (12541)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey AUQAUAIUNJIIEP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

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 2.39

logP 2.7209

PSA 38.33

MR 56.0297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.60249

PM7_Total_Energy_ev -2331.04942

PM7_Electronic_Energy_ev -13778.89963

PM7_Dipole_Debye 1.70477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 239.51

PM7_COSMO_Volue_cubic_ang 247.5

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 2.091865642216701

OPENEYE_Name (3,4,5-trimethylphenyl) ~{N}-methylcarbamate

SMILES c1c(c(c(cc1OC(=O)NC)C)C)C

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

InChI 1/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,5,6,7,12,13,14/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s4;s5;;s7s11;d7;s6s7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/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;0,-1,0;-1.7321,5.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;-.433,4.7604,0;

Duplicates ChEBI38894

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38894.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	AUQAUAIUNJIIEP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
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	2.39
logP	2.7209
PSA	38.33
MR	56.0297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.60249
PM7_Total_Energy_ev	-2331.04942
PM7_Electronic_Energy_ev	-13778.89963
PM7_Dipole_Debye	1.70477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	239.51
PM7_COSMO_Volue_cubic_ang	247.5
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	2.091865642216701
OPENEYE_Name	(3,4,5-trimethylphenyl) ~{N}-methylcarbamate
SMILES	c1c(c(c(cc1OC(=O)NC)C)C)C
Canonical_SMILES	CNC(=O)Oc1cc(C)c(c(c1)C)C
InChI	1/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,5,6,7,12,13,14/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s4;s5;;s7s11;d7;s6s7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/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;0,-1,0;-1.7321,5.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;-.433,4.7604,0;
Duplicates	ChEBI38894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38894.sdf