CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04165 (4469)

Formula C₈H₁₇NO

MW 143.23

InChIKey OMOMUFTZPTXCHP-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.3884

PSA 43.09

MR 43.4774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.18054

PM7_Total_Energy_ev -1694.96914

PM7_Electronic_Energy_ev -9466.27219

PM7_Dipole_Debye 3.89325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.164

PM7_LUMO_Energy_ev 1.455

PM7_COSMO_Area_square_ang 203.02

PM7_COSMO_Volue_cubic_ang 208.16

PM7_Electron_Affinity_ev -1.455

PM7_Ionization_Energy_ev 10.164

PM7_Energy_Gap_ev 11.619

PM7_Global_Hardness_ev 5.8095

PM7_Global_Softness_ev 0.17213185299939754

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.452375

PM7_Electrophilicity_ev 1.6319537180480248

OPENEYE_Name 2-propylpentanamide

SMILES C(=O)(C(CCC)CCC)N

Canonical_SMILES CCCC(C(=O)N)CCC

InChI 1/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1s6s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;2.0981,-2.366,0;-3.0981,.634,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.9821,-2.299,0;1.4821,-1.433,0;-1.9821,.567,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;

Duplicates DB04165

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04165.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04165.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04165.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	OMOMUFTZPTXCHP-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.3884
PSA	43.09
MR	43.4774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.18054
PM7_Total_Energy_ev	-1694.96914
PM7_Electronic_Energy_ev	-9466.27219
PM7_Dipole_Debye	3.89325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.164
PM7_LUMO_Energy_ev	1.455
PM7_COSMO_Area_square_ang	203.02
PM7_COSMO_Volue_cubic_ang	208.16
PM7_Electron_Affinity_ev	-1.455
PM7_Ionization_Energy_ev	10.164
PM7_Energy_Gap_ev	11.619
PM7_Global_Hardness_ev	5.8095
PM7_Global_Softness_ev	0.17213185299939754
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.452375
PM7_Electrophilicity_ev	1.6319537180480248
OPENEYE_Name	2-propylpentanamide
SMILES	C(=O)(C(CCC)CCC)N
Canonical_SMILES	CCCC(C(=O)N)CCC
InChI	1/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1s6s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;2.0981,-2.366,0;-3.0981,.634,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.9821,-2.299,0;1.4821,-1.433,0;-1.9821,.567,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB04165
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04165.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04165.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04165.sdf