CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07057 (6409)

Formula C₁₁H₁₁NO₄

MW 221.21

InChIKey FPQOSKXLHCTVED-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 0.8947

PSA 77.84

MR 59.8858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.27072

PM7_Total_Energy_ev -2867.27729

PM7_Electronic_Energy_ev -16996.91224

PM7_Dipole_Debye 3.48038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 230.74

PM7_COSMO_Volue_cubic_ang 246.78

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.2770036410617807

OPENEYE_Name (3~{S})-1-(2-hydroxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid

SMILES c1ccc(c(c1)N2C(=O)CC(C2)C(=O)O)O

Canonical_SMILES OC(=O)[C@H]1CC(=O)N(C1)c1ccccc1O

InChI 1/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,10,11,5,6,7,8,12,15,13,14,16/E:(15,16)/F:1,2,3,4,9,10,11,5,6,7,8,12,15,13,16,14/rA:27cCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8s9s10;s5s7s10;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s15;s16;/rC:-.3751,4.0413,0;.4873,4.5477,0;-.3735,3.0413,0;1.36,4.049,0;.4993,2.5426,0;1.3705,3.0439,0;-.3065,.9518,0;2.7127,-.3666,0;;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;3.0202,-1.3182,0;2.2387,2.5478,0;3.383,.3755,0;-.8092,4.2894,0;.4843,5.0477,0;-.8058,2.79,0;1.7912,4.3022,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.6706,2.7998,0;3.8719,.2707,0;

Duplicates DB07057

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07057.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07057.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07057.sdf

Formula	C₁₁H₁₁NO₄
MW	221.21
InChIKey	FPQOSKXLHCTVED-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	0.8947
PSA	77.84
MR	59.8858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.27072
PM7_Total_Energy_ev	-2867.27729
PM7_Electronic_Energy_ev	-16996.91224
PM7_Dipole_Debye	3.48038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	230.74
PM7_COSMO_Volue_cubic_ang	246.78
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.2770036410617807
OPENEYE_Name	(3~{S})-1-(2-hydroxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid
SMILES	c1ccc(c(c1)N2C(=O)CC(C2)C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1CC(=O)N(C1)c1ccccc1O
InChI	1/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,11,5,6,7,8,12,15,13,14,16/E:(15,16)/F:1,2,3,4,9,10,11,5,6,7,8,12,15,13,16,14/rA:27cCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8s9s10;s5s7s10;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s15;s16;/rC:-.3751,4.0413,0;.4873,4.5477,0;-.3735,3.0413,0;1.36,4.049,0;.4993,2.5426,0;1.3705,3.0439,0;-.3065,.9518,0;2.7127,-.3666,0;;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;3.0202,-1.3182,0;2.2387,2.5478,0;3.383,.3755,0;-.8092,4.2894,0;.4843,5.0477,0;-.8058,2.79,0;1.7912,4.3022,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.6706,2.7998,0;3.8719,.2707,0;
Duplicates	DB07057
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07057.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07057.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07057.sdf