CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179556_s0 (95529)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey DUJBVANUBSYWGF-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 6

Unbranched_Chain 3

Chiral_Centers 1

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 3.17

logP 2.7643

PSA 26.3

MR 51.469

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.08326

PM7_Total_Energy_ev -2090.34204

PM7_Electronic_Energy_ev -12685.03294

PM7_Dipole_Debye 2.30204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev 1.14

PM7_COSMO_Area_square_ang 236.13

PM7_COSMO_Volue_cubic_ang 251.17

PM7_Electron_Affinity_ev -1.14

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 11.681

PM7_Global_Hardness_ev 5.8405

PM7_Global_Softness_ev 0.1712182176183546

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.460125

PM7_Electrophilicity_ev 1.8915075978084068

OPENEYE_Name [(1~{R})-1-methylbutyl] 3-methylbutanoate

SMILES C(=O)(CC(C)C)OC(C)CCC

Canonical_SMILES CCC[C@H](OC(=O)CC(C)C)C

InChI 1/C10H20O2/c1-5-6-9(4)12-10(11)7-8(2)3/h8-9H,5-7H2,1-4H3

InChI_3D 1S/C10H20O2/c1-5-6-9(4)12-10(11)7-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,8,6,9,10,1,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s7;s3s4s6;s5s8;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-2.5981,3.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;.866,1.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;-1,-1.7321,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-.567,-1.9821,0;.25,2.1651,0;

Duplicates ChEBI179556_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179556_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179556_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179556_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	DUJBVANUBSYWGF-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	6
Unbranched_Chain	3
Chiral_Centers	1
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	3.17
logP	2.7643
PSA	26.3
MR	51.469
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.08326
PM7_Total_Energy_ev	-2090.34204
PM7_Electronic_Energy_ev	-12685.03294
PM7_Dipole_Debye	2.30204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	1.14
PM7_COSMO_Area_square_ang	236.13
PM7_COSMO_Volue_cubic_ang	251.17
PM7_Electron_Affinity_ev	-1.14
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	11.681
PM7_Global_Hardness_ev	5.8405
PM7_Global_Softness_ev	0.1712182176183546
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.460125
PM7_Electrophilicity_ev	1.8915075978084068
OPENEYE_Name	[(1~{R})-1-methylbutyl] 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OC(C)CCC
Canonical_SMILES	CCC[C@H](OC(=O)CC(C)C)C
InChI	1/C10H20O2/c1-5-6-9(4)12-10(11)7-8(2)3/h8-9H,5-7H2,1-4H3
InChI_3D	1S/C10H20O2/c1-5-6-9(4)12-10(11)7-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,8,6,9,10,1,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s7;s3s4s6;s5s8;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-2.5981,3.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;.866,1.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;-1,-1.7321,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-.567,-1.9821,0;.25,2.1651,0;
Duplicates	ChEBI179556_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179556_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179556_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179556_s0.sdf