CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02326 (2593)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey CINIOMOBGSHXRK-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.6296

PSA 86.63

MR 41.266

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.11009

PM7_Total_Energy_ev -2402.34428

PM7_Electronic_Energy_ev -12725.00852

PM7_Dipole_Debye 3.71954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 205.71

PM7_COSMO_Volue_cubic_ang 215.3

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 9.921

PM7_Global_Hardness_ev 4.9605

PM7_Global_Softness_ev 0.20159258139300473

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.240125

PM7_Electrophilicity_ev 2.228011515976212

OPENEYE_Name (2~{R})-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid

SMILES C(=O)(C(C(=O)O)CC(C)C)NO

Canonical_SMILES ONC(=O)[C@H](C(=O)O)CC(C)C

InChI 1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

AuxInfo 1/1/N:3,4,5,7,6,1,2,8,9,10,11,12/E:(1,2)(10,11)/F:3,4,5,7,6,1,2,8,9,11,10,12/E:(1,2)/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;d1;d2;s2;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;.366,-1.366,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;.366,-2.366,0;1.2321,-.866,0;0,1.7321,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;-1,.866,0;1.6651,-1.116,0;-.25,2.1651,0;

Duplicates DB02326

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02326.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02326.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02326.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	CINIOMOBGSHXRK-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.6296
PSA	86.63
MR	41.266
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.11009
PM7_Total_Energy_ev	-2402.34428
PM7_Electronic_Energy_ev	-12725.00852
PM7_Dipole_Debye	3.71954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	205.71
PM7_COSMO_Volue_cubic_ang	215.3
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	9.921
PM7_Global_Hardness_ev	4.9605
PM7_Global_Softness_ev	0.20159258139300473
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.240125
PM7_Electrophilicity_ev	2.228011515976212
OPENEYE_Name	(2~{R})-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid
SMILES	C(=O)(C(C(=O)O)CC(C)C)NO
Canonical_SMILES	ONC(=O)[C@H](C(=O)O)CC(C)C
InChI	1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
AuxInfo	1/1/N:3,4,5,7,6,1,2,8,9,10,11,12/E:(1,2)(10,11)/F:3,4,5,7,6,1,2,8,9,11,10,12/E:(1,2)/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;d1;d2;s2;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;.366,-1.366,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;.366,-2.366,0;1.2321,-.866,0;0,1.7321,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;-1,.866,0;1.6651,-1.116,0;-.25,2.1651,0;
Duplicates	DB02326
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02326.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02326.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02326.sdf