CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2653 (734)

Formula C₁₁H₁₆N₂O₂

MW 208.26

InChIKey IMIDOCRTMDIQIJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.1701

PSA 41.57

MR 60.3047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.82855

PM7_Total_Energy_ev -2529.94138

PM7_Electronic_Energy_ev -15468.50081

PM7_Dipole_Debye 2.06392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 253.02

PM7_COSMO_Volue_cubic_ang 265.22

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.037

PM7_Electronigativity_ev 4.037

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 1.9401629761904762

OPENEYE_Name [4-(dimethylamino)-3-methyl-phenyl] ~{N}-methylcarbamate

SMILES c1cc(cc(c1N(C)C)C)OC(=O)NC

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

InChI 1/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

AuxInfo 1/1/N:8,9,10,11,2,1,3,4,6,5,7,12,13,14,15/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;;s7s9;s5s10s11;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,3.5104,0;2.3818,-.3797,0;-1.7321,5.0104,0;.866,-1.5,0;-.866,-1.5,0;-.866,4.5104,0;0,-1,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.433,4.7604,0;

Duplicates ChEBI2653

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2653.sdf

Formula	C₁₁H₁₆N₂O₂
MW	208.26
InChIKey	IMIDOCRTMDIQIJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.1701
PSA	41.57
MR	60.3047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.82855
PM7_Total_Energy_ev	-2529.94138
PM7_Electronic_Energy_ev	-15468.50081
PM7_Dipole_Debye	2.06392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	253.02
PM7_COSMO_Volue_cubic_ang	265.22
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.037
PM7_Electronigativity_ev	4.037
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	1.9401629761904762
OPENEYE_Name	[4-(dimethylamino)-3-methyl-phenyl] ~{N}-methylcarbamate
SMILES	c1cc(cc(c1N(C)C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc(c(c1)C)N(C)C
InChI	1/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)
AuxInfo	1/1/N:8,9,10,11,2,1,3,4,6,5,7,12,13,14,15/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;;s7s9;s5s10s11;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,3.5104,0;2.3818,-.3797,0;-1.7321,5.0104,0;.866,-1.5,0;-.866,-1.5,0;-.866,4.5104,0;0,-1,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.433,4.7604,0;
Duplicates	ChEBI2653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2653.sdf