CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180210 (96107)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey DBGLRAHCYJTYEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

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 2.58

logP 2.5419

PSA 26.3

MR 50.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.8369

PM7_Total_Energy_ev -2062.68512

PM7_Electronic_Energy_ev -11538.82664

PM7_Dipole_Debye 2.01293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 239.05

PM7_COSMO_Volue_cubic_ang 239.93

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 10.299

PM7_Global_Hardness_ev 5.1495

PM7_Global_Softness_ev 0.1941936110301971

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.287375

PM7_Electrophilicity_ev 2.4356803815904455

OPENEYE_Name isopentyl 3-methylbut-2-enoate

SMILES C(=C(C)C)C(=O)OCCC(C)C

Canonical_SMILES CC(CCOC(=O)C=C(C)C)C

InChI 1/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3

AuxInfo 1/0/N:6,7,4,5,8,9,1,10,2,3,11,12/E:(1,2)(3,4)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s2;;;;s8;s6s7s8;d3;s3s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;-2.134,3.9641,0;-3.5,4.3301,0;-2.5,2.5981,0;-2,1.7321,0;-3,3.4641,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.884,3.5311,0;-2.384,4.3971,0;-1.701,4.2141,0;-3.067,4.5801,0;-3.933,4.0801,0;-3.75,4.7631,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,1.4821,0;-1.567,1.9821,0;-3.433,3.2141,0;

Duplicates ChEBI180210

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180210.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	DBGLRAHCYJTYEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
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	2.58
logP	2.5419
PSA	26.3
MR	50.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.8369
PM7_Total_Energy_ev	-2062.68512
PM7_Electronic_Energy_ev	-11538.82664
PM7_Dipole_Debye	2.01293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	239.05
PM7_COSMO_Volue_cubic_ang	239.93
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	10.299
PM7_Global_Hardness_ev	5.1495
PM7_Global_Softness_ev	0.1941936110301971
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.287375
PM7_Electrophilicity_ev	2.4356803815904455
OPENEYE_Name	isopentyl 3-methylbut-2-enoate
SMILES	C(=C(C)C)C(=O)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)C=C(C)C)C
InChI	1/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3
AuxInfo	1/0/N:6,7,4,5,8,9,1,10,2,3,11,12/E:(1,2)(3,4)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s2;;;;s8;s6s7s8;d3;s3s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;-2.134,3.9641,0;-3.5,4.3301,0;-2.5,2.5981,0;-2,1.7321,0;-3,3.4641,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.884,3.5311,0;-2.384,4.3971,0;-1.701,4.2141,0;-3.067,4.5801,0;-3.933,4.0801,0;-3.75,4.7631,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,1.4821,0;-1.567,1.9821,0;-3.433,3.2141,0;
Duplicates	ChEBI180210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180210.sdf