CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13910_m1 (11687)

Formula C₈H₁₅O₂

MW 143.21

InChIKey NIJJYAXOARWZEE-NWGCJNTBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.2874

PSA 37.3

MR 42.3418

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.80754

PM7_Total_Energy_ev -1778.33513

PM7_Electronic_Energy_ev -9272.01688

PM7_Dipole_Debye 8.9168

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.191

PM7_LUMO_Energy_ev 7.251

PM7_COSMO_Area_square_ang 199.07

PM7_COSMO_Volue_cubic_ang 201.99

PM7_Electron_Affinity_ev -7.251

PM7_Ionization_Energy_ev 4.191

PM7_Energy_Gap_ev 11.442

PM7_Global_Hardness_ev 5.721

PM7_Global_Softness_ev 0.17479461632581716

PM7_Chemical_Potential_ev 1.53

PM7_Electronigativity_ev -1.53

PM7_Back_Donation_Energy_ev -1.43025

PM7_Electrophilicity_ev 0.2045883586785527

OPENEYE_Name 2-propylpentanoate

SMILES C(=O)(C(CCC)CCC)[O-]

Canonical_SMILES CCCC(C(=O)O)CCC

InChI 1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/fC8H15O2/q-1

InChI_3D 1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)(5,6)(9,10)/F:m/E:m/rA:25nCCCCCCCCO-OHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1s6s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/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;

Duplicates DB13910_m1;DB13910_m2;DB13910_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13910_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13910_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13910_m1.sdf

Formula	C₈H₁₅O₂
MW	143.21
InChIKey	NIJJYAXOARWZEE-NWGCJNTBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.2874
PSA	37.3
MR	42.3418
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.80754
PM7_Total_Energy_ev	-1778.33513
PM7_Electronic_Energy_ev	-9272.01688
PM7_Dipole_Debye	8.9168
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.191
PM7_LUMO_Energy_ev	7.251
PM7_COSMO_Area_square_ang	199.07
PM7_COSMO_Volue_cubic_ang	201.99
PM7_Electron_Affinity_ev	-7.251
PM7_Ionization_Energy_ev	4.191
PM7_Energy_Gap_ev	11.442
PM7_Global_Hardness_ev	5.721
PM7_Global_Softness_ev	0.17479461632581716
PM7_Chemical_Potential_ev	1.53
PM7_Electronigativity_ev	-1.53
PM7_Back_Donation_Energy_ev	-1.43025
PM7_Electrophilicity_ev	0.2045883586785527
OPENEYE_Name	2-propylpentanoate
SMILES	C(=O)(C(CCC)CCC)[O-]
Canonical_SMILES	CCCC(C(=O)O)CCC
InChI	1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/fC8H15O2/q-1
InChI_3D	1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)(5,6)(9,10)/F:m/E:m/rA:25nCCCCCCCCO-OHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1s6s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/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;
Duplicates	DB13910_m1;DB13910_m2;DB13910_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13910_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13910_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13910_m1.sdf