CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179541 (95514)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey UBLAMKHIFZBBSS-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 4

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 3.13

logP 2.7659

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.87296

PM7_Total_Energy_ev -2090.2145

PM7_Electronic_Energy_ev -11886.50608

PM7_Dipole_Debye 2.00883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev 1.097

PM7_COSMO_Area_square_ang 247.32

PM7_COSMO_Volue_cubic_ang 248.35

PM7_Electron_Affinity_ev -1.097

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 11.763

PM7_Global_Hardness_ev 5.8815

PM7_Global_Softness_ev 0.17002465357476834

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.470375

PM7_Electrophilicity_ev 1.9460545991668792

OPENEYE_Name isopentyl pentanoate

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

Canonical_SMILES CCCCC(=O)OCCC(C)C

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

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

AuxInfo 1/0/N:2,3,4,6,7,5,8,9,10,1,11,12/E:(2,3)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;;s8;s3s4s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-2,-3.4641,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;

Duplicates ChEBI179541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179541.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	UBLAMKHIFZBBSS-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	4
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	3.13
logP	2.7659
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.87296
PM7_Total_Energy_ev	-2090.2145
PM7_Electronic_Energy_ev	-11886.50608
PM7_Dipole_Debye	2.00883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	1.097
PM7_COSMO_Area_square_ang	247.32
PM7_COSMO_Volue_cubic_ang	248.35
PM7_Electron_Affinity_ev	-1.097
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	11.763
PM7_Global_Hardness_ev	5.8815
PM7_Global_Softness_ev	0.17002465357476834
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.470375
PM7_Electrophilicity_ev	1.9460545991668792
OPENEYE_Name	isopentyl pentanoate
SMILES	C(=O)(CCCC)OCCC(C)C
Canonical_SMILES	CCCCC(=O)OCCC(C)C
InChI	1/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,7,5,8,9,10,1,11,12/E:(2,3)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;;s8;s3s4s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-2,-3.4641,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;
Duplicates	ChEBI179541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179541.sdf