CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09288_p7 (8935)

Formula C₁₄H₂₁N₂O₃

MW 265.33

InChIKey QTGAJCQTLIRCFL-YQXLCOOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 0.5481

PSA 59.84

MR 75.6354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.17006

PM7_Total_Energy_ev -3255.29365

PM7_Electronic_Energy_ev -21951.39953

PM7_Dipole_Debye 16.19518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.324

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 315.77

PM7_COSMO_Volue_cubic_ang 339.73

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 11.324

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -7.741

PM7_Electronigativity_ev 7.741

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 8.362138012838404

OPENEYE_Name [2-(4-acetamidophenoxy)-2-oxo-ethyl]-diethyl-ammonium

SMILES c1cc(ccc1NC(=O)C)OC(=O)C[NH+](CC)CC

Canonical_SMILES CC[NH+](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)/p+1/fC14H21N2O3/h15-16H/q+1

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)/p+1

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:40nCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;.866,3.5104,0;-1.7321,-1.75,0;2.866,5.5104,0;-1.134,5.5104,0;.866,4.5104,0;1.866,5.5104,0;-.134,5.5104,0;0,-1.75,0;.866,5.5104,0;-.866,-3.25,0;1.7321,3.0104,0;0,3.0104,0;-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;2.866,6.0104,0;2.866,5.0104,0;3.366,5.5104,0;-1.134,6.0104,0;-1.134,5.0104,0;-1.634,5.5104,0;1.366,4.5104,0;.366,4.5104,0;1.866,5.0104,0;1.866,6.0104,0;-.134,5.0104,0;-.134,6.0104,0;.433,-2,0;.866,6.0104,0;

Duplicates DB09288_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p7.sdf

Formula	C₁₄H₂₁N₂O₃
MW	265.33
InChIKey	QTGAJCQTLIRCFL-YQXLCOOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	0.5481
PSA	59.84
MR	75.6354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.17006
PM7_Total_Energy_ev	-3255.29365
PM7_Electronic_Energy_ev	-21951.39953
PM7_Dipole_Debye	16.19518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.324
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	315.77
PM7_COSMO_Volue_cubic_ang	339.73
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	11.324
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-7.741
PM7_Electronigativity_ev	7.741
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	8.362138012838404
OPENEYE_Name	[2-(4-acetamidophenoxy)-2-oxo-ethyl]-diethyl-ammonium
SMILES	c1cc(ccc1NC(=O)C)OC(=O)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](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)/p+1/fC14H21N2O3/h15-16H/q+1
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)/p+1
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:40nCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;.866,3.5104,0;-1.7321,-1.75,0;2.866,5.5104,0;-1.134,5.5104,0;.866,4.5104,0;1.866,5.5104,0;-.134,5.5104,0;0,-1.75,0;.866,5.5104,0;-.866,-3.25,0;1.7321,3.0104,0;0,3.0104,0;-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;2.866,6.0104,0;2.866,5.0104,0;3.366,5.5104,0;-1.134,6.0104,0;-1.134,5.0104,0;-1.634,5.5104,0;1.366,4.5104,0;.366,4.5104,0;1.866,5.0104,0;1.866,6.0104,0;-.134,5.0104,0;-.134,6.0104,0;.433,-2,0;.866,6.0104,0;
Duplicates	DB09288_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09288_p7.sdf