CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32362 (10264)

Formula C₇H₁₃O₂

MW 129.18

InChIKey MNWFXJYAOYHMED-MNLFEJHBNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.0414

PSA 37.3

MR 37.5348

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.95926

PM7_Total_Energy_ev -1628.44703

PM7_Electronic_Energy_ev -7491.46215

PM7_Dipole_Debye 16.27021

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.292

PM7_LUMO_Energy_ev 6.351

PM7_COSMO_Area_square_ang 187.53

PM7_COSMO_Volue_cubic_ang 181.27

PM7_Electron_Affinity_ev -6.351

PM7_Ionization_Energy_ev 4.292

PM7_Energy_Gap_ev 10.643

PM7_Global_Hardness_ev 5.3215

PM7_Global_Softness_ev 0.18791694071220522

PM7_Chemical_Potential_ev 1.0295

PM7_Electronigativity_ev -1.0295

PM7_Back_Donation_Energy_ev -1.330375

PM7_Electrophilicity_ev 0.09958378746594006

OPENEYE_Name heptanoate

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)/p-1/fC7H13O2/q-1

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:m/E:m/rA:22nCCCCCCCO-OHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/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;-.5,.866,0;1,0,0;-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;

Duplicates ChEBI32362

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32362.sdf

Formula	C₇H₁₃O₂
MW	129.18
InChIKey	MNWFXJYAOYHMED-MNLFEJHBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.0414
PSA	37.3
MR	37.5348
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.95926
PM7_Total_Energy_ev	-1628.44703
PM7_Electronic_Energy_ev	-7491.46215
PM7_Dipole_Debye	16.27021
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.292
PM7_LUMO_Energy_ev	6.351
PM7_COSMO_Area_square_ang	187.53
PM7_COSMO_Volue_cubic_ang	181.27
PM7_Electron_Affinity_ev	-6.351
PM7_Ionization_Energy_ev	4.292
PM7_Energy_Gap_ev	10.643
PM7_Global_Hardness_ev	5.3215
PM7_Global_Softness_ev	0.18791694071220522
PM7_Chemical_Potential_ev	1.0295
PM7_Electronigativity_ev	-1.0295
PM7_Back_Donation_Energy_ev	-1.330375
PM7_Electrophilicity_ev	0.09958378746594006
OPENEYE_Name	heptanoate
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)/p-1/fC7H13O2/q-1
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:m/E:m/rA:22nCCCCCCCO-OHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/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;-.5,.866,0;1,0,0;-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;
Duplicates	ChEBI32362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32362.sdf