CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02938 (3214)

Formula C₇H₁₄O₂

MW 130.19

InChIKey MNWFXJYAOYHMED-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.0414

PSA 37.3

MR 37.5348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.71444

PM7_Total_Energy_ev -1640.63458

PM7_Electronic_Energy_ev -7719.58639

PM7_Dipole_Debye 1.86454

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 189.94

PM7_COSMO_Volue_cubic_ang 183.43

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 11.927

PM7_Global_Hardness_ev 5.9635

PM7_Global_Softness_ev 0.16768676113020878

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.490875

PM7_Electrophilicity_ev 2.230217678376792

OPENEYE_Name heptanoic acid

SMILES C(=O)(CCCCCC)O

Canonical_SMILES CCCCCCC(=O)O

InChI 1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

AuxInfo 1/1/N:2,4,6,7,5,3,1,8,9/E:(8,9)/F:2,4,6,7,5,3,1,9,8/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates DB02938

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02938.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02938.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02938.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	MNWFXJYAOYHMED-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.0414
PSA	37.3
MR	37.5348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.71444
PM7_Total_Energy_ev	-1640.63458
PM7_Electronic_Energy_ev	-7719.58639
PM7_Dipole_Debye	1.86454
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	189.94
PM7_COSMO_Volue_cubic_ang	183.43
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	11.927
PM7_Global_Hardness_ev	5.9635
PM7_Global_Softness_ev	0.16768676113020878
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.490875
PM7_Electrophilicity_ev	2.230217678376792
OPENEYE_Name	heptanoic acid
SMILES	C(=O)(CCCCCC)O
Canonical_SMILES	CCCCCCC(=O)O
InChI	1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
AuxInfo	1/1/N:2,4,6,7,5,3,1,8,9/E:(8,9)/F:2,4,6,7,5,3,1,9,8/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	DB02938
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02938.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02938.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02938.sdf