CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09288_p0 (8934)

Formula C₁₄H₂₀N₂O₃

MW 264.32

InChIKey QTGAJCQTLIRCFL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.9652

PSA 58.64

MR 74.3777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.91518

PM7_Total_Energy_ev -3248.02092

PM7_Electronic_Energy_ev -21416.48168

PM7_Dipole_Debye 1.92921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 316.33

PM7_COSMO_Volue_cubic_ang 334.31

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.69

PM7_Global_Hardness_ev 4.345

PM7_Global_Softness_ev 0.23014959723820483

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.08625

PM7_Electrophilicity_ev 2.3034149597238205

OPENEYE_Name (4-acetamidophenyl) 2-(diethylamino)acetate

SMILES c1cc(ccc1NC(=O)C)OC(=O)CN(CC)CC

Canonical_SMILES CCN(CC(=O)Oc1ccc(cc1)NC(=O)C)CC

InChI 1/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)

AuxInfo 1/1/N:10,11,9,13,14,1,2,3,4,12,7,5,6,8,15,16,17,18,19/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;;s8;s10;s11;s5s7;s12s13s14;d7;d8;s6s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;.866,4.2604,0;-1.7321,-1.75,0;4.3301,4.2604,0;2.5981,1.2604,0;1.7321,3.7604,0;3.4641,3.7604,0;2.5981,2.2604,0;0,-1.75,0;2.5981,3.2604,0;-.866,-3.25,0;.866,5.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;4.0801,4.6934,0;4.5801,3.8274,0;4.7631,4.5104,0;2.0981,1.2604,0;3.0981,1.2604,0;2.5981,.7604,0;1.9821,4.1934,0;1.4821,3.3274,0;3.7141,3.3274,0;3.2141,4.1934,0;2.0981,2.2604,0;3.0981,2.2604,0;.433,-2,0;

Duplicates DB09288_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p0.sdf

Formula	C₁₄H₂₀N₂O₃
MW	264.32
InChIKey	QTGAJCQTLIRCFL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.9652
PSA	58.64
MR	74.3777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.91518
PM7_Total_Energy_ev	-3248.02092
PM7_Electronic_Energy_ev	-21416.48168
PM7_Dipole_Debye	1.92921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	316.33
PM7_COSMO_Volue_cubic_ang	334.31
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.69
PM7_Global_Hardness_ev	4.345
PM7_Global_Softness_ev	0.23014959723820483
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.08625
PM7_Electrophilicity_ev	2.3034149597238205
OPENEYE_Name	(4-acetamidophenyl) 2-(diethylamino)acetate
SMILES	c1cc(ccc1NC(=O)C)OC(=O)CN(CC)CC
Canonical_SMILES	CCN(CC(=O)Oc1ccc(cc1)NC(=O)C)CC
InChI	1/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)
AuxInfo	1/1/N:10,11,9,13,14,1,2,3,4,12,7,5,6,8,15,16,17,18,19/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;;s8;s10;s11;s5s7;s12s13s14;d7;d8;s6s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;.866,4.2604,0;-1.7321,-1.75,0;4.3301,4.2604,0;2.5981,1.2604,0;1.7321,3.7604,0;3.4641,3.7604,0;2.5981,2.2604,0;0,-1.75,0;2.5981,3.2604,0;-.866,-3.25,0;.866,5.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;4.0801,4.6934,0;4.5801,3.8274,0;4.7631,4.5104,0;2.0981,1.2604,0;3.0981,1.2604,0;2.5981,.7604,0;1.9821,4.1934,0;1.4821,3.3274,0;3.7141,3.3274,0;3.2141,4.1934,0;2.0981,2.2604,0;3.0981,2.2604,0;.433,-2,0;
Duplicates	DB09288_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p0.sdf