CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179546 (95519)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey DICUPLXUNISGAQ-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 7

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 3.27

logP 2.7659

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.81446

PM7_Total_Energy_ev -2090.20088

PM7_Electronic_Energy_ev -11862.22602

PM7_Dipole_Debye 2.25434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev 1.021

PM7_COSMO_Area_square_ang 246.03

PM7_COSMO_Volue_cubic_ang 249.99

PM7_Electron_Affinity_ev -1.021

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 11.827

PM7_Global_Hardness_ev 5.9135

PM7_Global_Softness_ev 0.1691045911896508

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.478375

PM7_Electrophilicity_ev 2.0238907795721652

OPENEYE_Name 6-methylheptyl acetate

SMILES C(=O)(C)OCCCCCC(C)C

Canonical_SMILES CC(CCCCCOC(=O)C)C

InChI 1/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3

InChI_3D 1S/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,10,1,11,12/E:(1,2)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s3s4s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-2.5,3.866,0;-3.5,4.866,0;-3.5,.866,0;-3.5,1.866,0;-2.5,.866,0;-3.5,2.866,0;-1.5,.866,0;-3.5,3.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,3.366,0;-2.5,4.366,0;-2,3.866,0;-3,4.866,0;-4,4.866,0;-3.5,5.366,0;-3.5,.366,0;-4,.866,0;-3,1.866,0;-4,1.866,0;-2.5,.366,0;-2.5,1.366,0;-3,2.866,0;-4,2.866,0;-1.5,.366,0;-1.5,1.366,0;-4,3.866,0;

Duplicates ChEBI179546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179546.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	DICUPLXUNISGAQ-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	7
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	3.27
logP	2.7659
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.81446
PM7_Total_Energy_ev	-2090.20088
PM7_Electronic_Energy_ev	-11862.22602
PM7_Dipole_Debye	2.25434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	1.021
PM7_COSMO_Area_square_ang	246.03
PM7_COSMO_Volue_cubic_ang	249.99
PM7_Electron_Affinity_ev	-1.021
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	11.827
PM7_Global_Hardness_ev	5.9135
PM7_Global_Softness_ev	0.1691045911896508
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.478375
PM7_Electrophilicity_ev	2.0238907795721652
OPENEYE_Name	6-methylheptyl acetate
SMILES	C(=O)(C)OCCCCCC(C)C
Canonical_SMILES	CC(CCCCCOC(=O)C)C
InChI	1/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,10,1,11,12/E:(1,2)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s3s4s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-2.5,3.866,0;-3.5,4.866,0;-3.5,.866,0;-3.5,1.866,0;-2.5,.866,0;-3.5,2.866,0;-1.5,.866,0;-3.5,3.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,3.366,0;-2.5,4.366,0;-2,3.866,0;-3,4.866,0;-4,4.866,0;-3.5,5.366,0;-3.5,.366,0;-4,.866,0;-3,1.866,0;-4,1.866,0;-2.5,.366,0;-2.5,1.366,0;-3,2.866,0;-4,2.866,0;-1.5,.366,0;-1.5,1.366,0;-4,3.866,0;
Duplicates	ChEBI179546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179546.sdf