CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16634 (13060)

Formula C₈H₁₇NO₂

MW 159.23

InChIKey RGUVUPQQFXCJFC-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.2432

PSA 49.33

MR 44.3012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.69031

PM7_Total_Energy_ev -1988.6814

PM7_Electronic_Energy_ev -10350.50282

PM7_Dipole_Debye 3.76162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 224.79

PM7_COSMO_Volue_cubic_ang 220.52

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 10.145

PM7_Global_Hardness_ev 5.0725

PM7_Global_Softness_ev 0.19714144898965008

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.268125

PM7_Electrophilicity_ev 1.9708538442582553

OPENEYE_Name octanehydroxamic acid

SMILES C(=O)(CCCCCCC)NO

Canonical_SMILES CCCCCCCC(=O)NO

InChI 1/C8H17NO2/c1-2-3-4-5-6-7-8(10)9-11/h11H,2-7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H17NO2/c1-2-3-4-5-6-7-8(10)9-11/h11H,2-7H2,1H3,(H,9,10)

AuxInfo 1/1/N:2,4,6,8,7,5,3,1,9,10,11/F:m/rA:28nCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;d1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-.5,.866,0;1,0,0;0,1.7321,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB16634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16634.sdf

Formula	C₈H₁₇NO₂
MW	159.23
InChIKey	RGUVUPQQFXCJFC-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.2432
PSA	49.33
MR	44.3012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.69031
PM7_Total_Energy_ev	-1988.6814
PM7_Electronic_Energy_ev	-10350.50282
PM7_Dipole_Debye	3.76162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	224.79
PM7_COSMO_Volue_cubic_ang	220.52
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	10.145
PM7_Global_Hardness_ev	5.0725
PM7_Global_Softness_ev	0.19714144898965008
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.268125
PM7_Electrophilicity_ev	1.9708538442582553
OPENEYE_Name	octanehydroxamic acid
SMILES	C(=O)(CCCCCCC)NO
Canonical_SMILES	CCCCCCCC(=O)NO
InChI	1/C8H17NO2/c1-2-3-4-5-6-7-8(10)9-11/h11H,2-7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H17NO2/c1-2-3-4-5-6-7-8(10)9-11/h11H,2-7H2,1H3,(H,9,10)
AuxInfo	1/1/N:2,4,6,8,7,5,3,1,9,10,11/F:m/rA:28nCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;d1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-.5,.866,0;1,0,0;0,1.7321,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB16634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16634.sdf