CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02625 (2906)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey NOSUUIPGNMAALM-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.3609

PSA 77.84

MR 46.5563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.08761

PM7_Total_Energy_ev -2552.11727

PM7_Electronic_Energy_ev -14086.26186

PM7_Dipole_Debye 4.25443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 227.9

PM7_COSMO_Volue_cubic_ang 236.31

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.943

PM7_Global_Hardness_ev 4.9715

PM7_Global_Softness_ev 0.2011465352509303

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.242875

PM7_Electrophilicity_ev 2.3789230865935833

OPENEYE_Name (2~{R})-2-[[formyl(hydroxy)amino]methyl]hexanoic acid

SMILES C(=O)N(CC(C(=O)O)CCCC)O

Canonical_SMILES CCCC[C@@H](C(=O)O)CN(C=O)O

InChI 1/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13/E:(11,12)/F:3,4,5,6,7,1,8,2,9,10,12,11,13/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;;s2s6s7;s1s7;d1;d2;s2;s9;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;/rC:;-2.5,.134,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-.5,-.866,0;1,0,0;-3.366,.634,0;-1.634,.634,0;0,-1.7321,0;-.25,.433,0;-6.5,-1.366,0;-6.5,-.366,0;-7,-.866,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-1.366,0;-1.634,1.134,0;-.25,-2.1651,0;

Duplicates DB02625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02625.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	NOSUUIPGNMAALM-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.3609
PSA	77.84
MR	46.5563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.08761
PM7_Total_Energy_ev	-2552.11727
PM7_Electronic_Energy_ev	-14086.26186
PM7_Dipole_Debye	4.25443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	227.9
PM7_COSMO_Volue_cubic_ang	236.31
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.943
PM7_Global_Hardness_ev	4.9715
PM7_Global_Softness_ev	0.2011465352509303
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.242875
PM7_Electrophilicity_ev	2.3789230865935833
OPENEYE_Name	(2~{R})-2-[[formyl(hydroxy)amino]methyl]hexanoic acid
SMILES	C(=O)N(CC(C(=O)O)CCCC)O
Canonical_SMILES	CCCC[C@@H](C(=O)O)CN(C=O)O
InChI	1/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13/E:(11,12)/F:3,4,5,6,7,1,8,2,9,10,12,11,13/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;;s2s6s7;s1s7;d1;d2;s2;s9;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;/rC:;-2.5,.134,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-.5,-.866,0;1,0,0;-3.366,.634,0;-1.634,.634,0;0,-1.7321,0;-.25,.433,0;-6.5,-1.366,0;-6.5,-.366,0;-7,-.866,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-1.366,0;-1.634,1.134,0;-.25,-2.1651,0;
Duplicates	DB02625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02625.sdf