CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00989_p0 (1161)

Formula C₁₄H₂₂N₂O₂

MW 250.34

InChIKey XSVMFMHYUFZWBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.7597

PSA 32.78

MR 73.123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.39788

PM7_Total_Energy_ev -2979.49349

PM7_Electronic_Energy_ev -21030.28069

PM7_Dipole_Debye 2.13985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 301.65

PM7_COSMO_Volue_cubic_ang 334.79

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.0363329469637

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

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

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

InChI 1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3

InChI_3D 1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1

AuxInfo 1/0/N:8,9,11,12,10,13,1,2,3,4,14,5,6,7,16,15,17,18/E:(3,4)/rA:40cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s8;s5s9;s7s10s13;s11s12s14;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-2.5981,5.5104,0;1.2315,-.8691,0;0,5.0104,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.7321,5.0104,0;1.7328,-.0038,0;-.866,4.5104,0;2.5981,-.505,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-3.0311,5.7604,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-.25,5.4434,0;.25,4.5774,0;.433,5.2604,0;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;-1.9821,4.5774,0;-1.4821,5.4434,0;1.9834,.4289,0;

Duplicates DB00989_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p0.sdf

Formula	C₁₄H₂₂N₂O₂
MW	250.34
InChIKey	XSVMFMHYUFZWBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.7597
PSA	32.78
MR	73.123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.39788
PM7_Total_Energy_ev	-2979.49349
PM7_Electronic_Energy_ev	-21030.28069
PM7_Dipole_Debye	2.13985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	301.65
PM7_COSMO_Volue_cubic_ang	334.79
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.0363329469637
OPENEYE_Name	[3-[(1~{S})-1-(dimethylamino)ethyl]phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
SMILES	c1cc(cc(c1)OC(=O)N(C)CC)C(C)N(C)C
Canonical_SMILES	CCN(C(=O)Oc1cccc(c1)[C@@H](N(C)C)C)C
InChI	1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3
InChI_3D	1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
AuxInfo	1/0/N:8,9,11,12,10,13,1,2,3,4,14,5,6,7,16,15,17,18/E:(3,4)/rA:40cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s8;s5s9;s7s10s13;s11s12s14;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-2.5981,5.5104,0;1.2315,-.8691,0;0,5.0104,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.7321,5.0104,0;1.7328,-.0038,0;-.866,4.5104,0;2.5981,-.505,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-3.0311,5.7604,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-.25,5.4434,0;.25,4.5774,0;.433,5.2604,0;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;-1.9821,4.5774,0;-1.4821,5.4434,0;1.9834,.4289,0;
Duplicates	DB00989_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p0.sdf