CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13657 (11430)

Formula C₁₇H₁₅NO₅

MW 313.31

InChIKey FEJKLNWAOXSSNR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.8625

PSA 81.7

MR 83.6542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.41479

PM7_Total_Energy_ev -3953.26716

PM7_Electronic_Energy_ev -27328.59945

PM7_Dipole_Debye 3.68935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 329.72

PM7_COSMO_Volue_cubic_ang 362.14

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.8081433926612216

OPENEYE_Name (4-acetamidophenyl) 2-acetoxybenzoate

SMILES c1ccc(c(c1)C(=O)Oc2ccc(cc2)NC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C

InChI 1/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

AuxInfo 1/1/N:16,17,1,2,3,6,4,5,7,8,14,15,10,11,9,12,13,18,20,21,19,23,22/E:(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;s9;;;s14;s15;s10s14;d13;d14;d15;s11s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;-.8675,1.5027,0;3.4774,2.9976,0;2.6143,4.5027,0;.8675,1.5027,0;4.3495,4.4976,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;6.0815,4.4925,0;-.866,3.5104,0;6.949,4.99,0;-1.7321,3.0104,0;5.217,4.9951,0;2.5995,1.4976,0;6.0786,3.4925,0;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;-1.3012,1.7514,0;3.4774,2.4976,0;2.1828,4.7552,0;6.7003,5.4237,0;7.1977,4.5562,0;7.3827,5.2387,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;5.2184,5.4951,0;

Duplicates DB13657

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13657.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13657.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13657.sdf

Formula	C₁₇H₁₅NO₅
MW	313.31
InChIKey	FEJKLNWAOXSSNR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.8625
PSA	81.7
MR	83.6542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.41479
PM7_Total_Energy_ev	-3953.26716
PM7_Electronic_Energy_ev	-27328.59945
PM7_Dipole_Debye	3.68935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	329.72
PM7_COSMO_Volue_cubic_ang	362.14
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.8081433926612216
OPENEYE_Name	(4-acetamidophenyl) 2-acetoxybenzoate
SMILES	c1ccc(c(c1)C(=O)Oc2ccc(cc2)NC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C
InChI	1/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
AuxInfo	1/1/N:16,17,1,2,3,6,4,5,7,8,14,15,10,11,9,12,13,18,20,21,19,23,22/E:(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;s9;;;s14;s15;s10s14;d13;d14;d15;s11s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;-.8675,1.5027,0;3.4774,2.9976,0;2.6143,4.5027,0;.8675,1.5027,0;4.3495,4.4976,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;6.0815,4.4925,0;-.866,3.5104,0;6.949,4.99,0;-1.7321,3.0104,0;5.217,4.9951,0;2.5995,1.4976,0;6.0786,3.4925,0;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;-1.3012,1.7514,0;3.4774,2.4976,0;2.1828,4.7552,0;6.7003,5.4237,0;7.1977,4.5562,0;7.3827,5.2387,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;5.2184,5.4951,0;
Duplicates	DB13657
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13657.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13657.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13657.sdf