CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14869 (12081)

Formula C₁₆H₂₁NO₆

MW 323.35

InChIKey XDZAHHULFQIBFE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.6155

PSA 101.93

MR 81.7937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.96944

PM7_Total_Energy_ev -4206.11198

PM7_Electronic_Energy_ev -27736.13038

PM7_Dipole_Debye 1.44978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 370.8

PM7_COSMO_Volue_cubic_ang 391.44

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 3.068134637285047

OPENEYE_Name methyl 4-[8-(hydroxyamino)-8-oxo-octanoyl]oxybenzoate

SMILES c1cc(ccc1C(=O)OC)OC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Oc1ccc(cc1)C(=O)OC

InChI 1/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)

AuxInfo 1/1/N:10,15,16,13,14,11,12,1,2,3,4,5,6,8,9,7,17,19,20,18,21,23,22/E:(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s9;s11;s12;s13;s14s15;s8;d7;d8;d9;s17;s6s9;s7s10;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,10.5104,0;-.866,3.5104,0;-.866,-2.5,0;-.866,9.5104,0;-.866,4.5104,0;-.866,8.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;-1.7321,11.0104,0;.866,-1.5,0;0,11.0104,0;-1.7321,3.0104,0;-1.7321,12.0104,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-2.1651,10.7604,0;-2.1651,12.2604,0;

Duplicates DB14869

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14869.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14869.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14869.sdf

Formula	C₁₆H₂₁NO₆
MW	323.35
InChIKey	XDZAHHULFQIBFE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.6155
PSA	101.93
MR	81.7937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.96944
PM7_Total_Energy_ev	-4206.11198
PM7_Electronic_Energy_ev	-27736.13038
PM7_Dipole_Debye	1.44978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	370.8
PM7_COSMO_Volue_cubic_ang	391.44
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	3.068134637285047
OPENEYE_Name	methyl 4-[8-(hydroxyamino)-8-oxo-octanoyl]oxybenzoate
SMILES	c1cc(ccc1C(=O)OC)OC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Oc1ccc(cc1)C(=O)OC
InChI	1/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)
AuxInfo	1/1/N:10,15,16,13,14,11,12,1,2,3,4,5,6,8,9,7,17,19,20,18,21,23,22/E:(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s9;s11;s12;s13;s14s15;s8;d7;d8;d9;s17;s6s9;s7s10;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,10.5104,0;-.866,3.5104,0;-.866,-2.5,0;-.866,9.5104,0;-.866,4.5104,0;-.866,8.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;-1.7321,11.0104,0;.866,-1.5,0;0,11.0104,0;-1.7321,3.0104,0;-1.7321,12.0104,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-2.1651,10.7604,0;-2.1651,12.2604,0;
Duplicates	DB14869
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14869.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14869.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14869.sdf