CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6943_s0_p0 (3154)

Formula C₁₂H₁₈N₂O₂

MW 222.29

InChIKey KQOUPMYYRQWZLI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.4183

PSA 41.57

MR 63.4147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.51307

PM7_Total_Energy_ev -2679.74043

PM7_Electronic_Energy_ev -17265.65888

PM7_Dipole_Debye 1.68147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 268.06

PM7_COSMO_Volue_cubic_ang 287.84

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.080245289443814

OPENEYE_Name [3-[(1~{S})-1-(dimethylamino)ethyl]phenyl] ~{N}-methylcarbamate

SMILES c1cc(cc(c1)OC(=O)NC)C(C)N(C)C

Canonical_SMILES CNC(=O)Oc1cccc(c1)[C@@H](N(C)C)C

InChI 1/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5s8;s7s9;s10s11s12;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;1.2315,-.8691,0;2.5981,3.5104,0;3.4648,-.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;1.7321,3.0104,0;2.5981,-.505,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;3.2155,.4271,0;3.7142,-.4396,0;3.8982,.2431,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.7321,2.5104,0;

Duplicates ChEBI6943_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p0.sdf

Formula	C₁₂H₁₈N₂O₂
MW	222.29
InChIKey	KQOUPMYYRQWZLI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.4183
PSA	41.57
MR	63.4147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.51307
PM7_Total_Energy_ev	-2679.74043
PM7_Electronic_Energy_ev	-17265.65888
PM7_Dipole_Debye	1.68147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	268.06
PM7_COSMO_Volue_cubic_ang	287.84
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.080245289443814
OPENEYE_Name	[3-[(1~{S})-1-(dimethylamino)ethyl]phenyl] ~{N}-methylcarbamate
SMILES	c1cc(cc(c1)OC(=O)NC)C(C)N(C)C
Canonical_SMILES	CNC(=O)Oc1cccc(c1)[C@@H](N(C)C)C
InChI	1/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5s8;s7s9;s10s11s12;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;1.2315,-.8691,0;2.5981,3.5104,0;3.4648,-.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;1.7321,3.0104,0;2.5981,-.505,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;3.2155,.4271,0;3.7142,-.4396,0;3.8982,.2431,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.7321,2.5104,0;
Duplicates	ChEBI6943_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p0.sdf