CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38505 (12361)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey QBSJMKIUCUGGNG-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 4

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 2.58

logP 2.9191

PSA 38.33

MR 55.7117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.66273

PM7_Total_Energy_ev -2330.71937

PM7_Electronic_Energy_ev -14155.03582

PM7_Dipole_Debye 2.58691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 234.69

PM7_COSMO_Volue_cubic_ang 249.58

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.509

PM7_Global_Hardness_ev 4.7545

PM7_Global_Softness_ev 0.2103270585760858

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.188625

PM7_Electrophilicity_ev 2.2959571195709327

OPENEYE_Name (2-isopropylphenyl) ~{N}-methylcarbamate

SMILES c1ccc(c(c1)C(C)C)OC(=O)NC

Canonical_SMILES CNC(=O)Oc1ccccc1C(C)C

InChI 1/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s8s9;s7s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;1.2376,2.8676,0;2.6025,2.4976,0;-1.7321,5.7604,0;1.735,2.0001,0;-.866,5.2604,0;-1.7321,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1651,6.0104,0;1.9837,1.5664,0;-.433,5.5104,0;

Duplicates ChEBI38505

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38505.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	QBSJMKIUCUGGNG-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	4
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	2.58
logP	2.9191
PSA	38.33
MR	55.7117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.66273
PM7_Total_Energy_ev	-2330.71937
PM7_Electronic_Energy_ev	-14155.03582
PM7_Dipole_Debye	2.58691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	234.69
PM7_COSMO_Volue_cubic_ang	249.58
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.509
PM7_Global_Hardness_ev	4.7545
PM7_Global_Softness_ev	0.2103270585760858
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.188625
PM7_Electrophilicity_ev	2.2959571195709327
OPENEYE_Name	(2-isopropylphenyl) ~{N}-methylcarbamate
SMILES	c1ccc(c(c1)C(C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccccc1C(C)C
InChI	1/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s8s9;s7s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;1.2376,2.8676,0;2.6025,2.4976,0;-1.7321,5.7604,0;1.735,2.0001,0;-.866,5.2604,0;-1.7321,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1651,6.0104,0;1.9837,1.5664,0;-.433,5.5104,0;
Duplicates	ChEBI38505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38505.sdf