CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179536 (95510)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey UWZVPQKWYFZLLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 2.91

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.61446

PM7_Total_Energy_ev -2090.20914

PM7_Electronic_Energy_ev -11664.76767

PM7_Dipole_Debye 1.9132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.691

PM7_LUMO_Energy_ev 1.076

PM7_COSMO_Area_square_ang 251.34

PM7_COSMO_Volue_cubic_ang 244.95

PM7_Electron_Affinity_ev -1.076

PM7_Ionization_Energy_ev 10.691

PM7_Energy_Gap_ev 11.767

PM7_Global_Hardness_ev 5.8835

PM7_Global_Softness_ev 0.16996685646298973

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.470875

PM7_Electrophilicity_ev 1.964141773604147

OPENEYE_Name propyl heptanoate

SMILES C(=O)(CCCCCC)OCCC

Canonical_SMILES CCCCCCC(=O)OCCC

InChI 1/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3

InChI_3D 1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,9,7,4,10,1,11,12/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7s8;s6;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-3,-5.1962,0;1,3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;.5,2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.933,2.3481,0;.067,2.8481,0;-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;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI179536

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179536.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	UWZVPQKWYFZLLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	2.91
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.61446
PM7_Total_Energy_ev	-2090.20914
PM7_Electronic_Energy_ev	-11664.76767
PM7_Dipole_Debye	1.9132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.691
PM7_LUMO_Energy_ev	1.076
PM7_COSMO_Area_square_ang	251.34
PM7_COSMO_Volue_cubic_ang	244.95
PM7_Electron_Affinity_ev	-1.076
PM7_Ionization_Energy_ev	10.691
PM7_Energy_Gap_ev	11.767
PM7_Global_Hardness_ev	5.8835
PM7_Global_Softness_ev	0.16996685646298973
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.470875
PM7_Electrophilicity_ev	1.964141773604147
OPENEYE_Name	propyl heptanoate
SMILES	C(=O)(CCCCCC)OCCC
Canonical_SMILES	CCCCCCC(=O)OCCC
InChI	1/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
InChI_3D	1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,7,4,10,1,11,12/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7s8;s6;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-3,-5.1962,0;1,3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;.5,2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.933,2.3481,0;.067,2.8481,0;-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;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI179536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179536.sdf