CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07957 (7468)

Formula C₁₂H₁₃NO₆

MW 267.24

InChIKey DWYLZBJDRMVVPU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.3254

PSA 115.92

MR 64.5697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.27403

PM7_Total_Energy_ev -3607.81627

PM7_Electronic_Energy_ev -23214.79051

PM7_Dipole_Debye 4.84661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 275.24

PM7_COSMO_Volue_cubic_ang 304.28

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.756464145383104

OPENEYE_Name 2-[(1~{R})-1-acetoxy-2-methoxy-2-oxo-ethyl]-5-amino-benzoic acid

SMILES c1cc(cc(c1C(C(=O)OC)OC(=O)C)C(=O)O)N

Canonical_SMILES COC(=O)[C@@H](c1ccc(cc1C(=O)O)N)OC(=O)C

InChI 1/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1

AuxInfo 1/1/N:10,11,2,1,3,8,6,5,4,12,7,9,13,15,14,17,16,18,19/E:(15,16)/F:10,11,2,1,3,8,6,5,4,12,7,9,13,15,17,14,16,18,19/rA:32cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;;s5s9;s6;d7;d8;d9;s7;s9s11;s8s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-1.5,-1.866,0;0,-2,0;-2.5,-1.866,0;.866,-3.5,0;0,-1,0;0,3.0104,0;2.5995,.495,0;-1,-2.7321,0;-.866,-2.5,0;1.7313,-1.0038,0;.866,-2.5,0;-1,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-1.366,0;-2.5,-2.366,0;-3,-1.866,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;.5,-1,0;-.433,3.2604,0;.433,3.2604,0;2.164,-1.2544,0;

Duplicates DB07957

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07957.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07957.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07957.sdf

Formula	C₁₂H₁₃NO₆
MW	267.24
InChIKey	DWYLZBJDRMVVPU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.3254
PSA	115.92
MR	64.5697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.27403
PM7_Total_Energy_ev	-3607.81627
PM7_Electronic_Energy_ev	-23214.79051
PM7_Dipole_Debye	4.84661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	275.24
PM7_COSMO_Volue_cubic_ang	304.28
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.756464145383104
OPENEYE_Name	2-[(1~{R})-1-acetoxy-2-methoxy-2-oxo-ethyl]-5-amino-benzoic acid
SMILES	c1cc(cc(c1C(C(=O)OC)OC(=O)C)C(=O)O)N
Canonical_SMILES	COC(=O)[C@@H](c1ccc(cc1C(=O)O)N)OC(=O)C
InChI	1/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
AuxInfo	1/1/N:10,11,2,1,3,8,6,5,4,12,7,9,13,15,14,17,16,18,19/E:(15,16)/F:10,11,2,1,3,8,6,5,4,12,7,9,13,15,17,14,16,18,19/rA:32cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;;s5s9;s6;d7;d8;d9;s7;s9s11;s8s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-1.5,-1.866,0;0,-2,0;-2.5,-1.866,0;.866,-3.5,0;0,-1,0;0,3.0104,0;2.5995,.495,0;-1,-2.7321,0;-.866,-2.5,0;1.7313,-1.0038,0;.866,-2.5,0;-1,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-1.366,0;-2.5,-2.366,0;-3,-1.866,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;.5,-1,0;-.433,3.2604,0;.433,3.2604,0;2.164,-1.2544,0;
Duplicates	DB07957
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07957.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07957.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07957.sdf