CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179544_s0 (95517)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey VGIRHYHLQKDEPP-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 3.06

logP 2.6218

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.57703

PM7_Total_Energy_ev -2090.22208

PM7_Electronic_Energy_ev -12340.50497

PM7_Dipole_Debye 2.01491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.463

PM7_LUMO_Energy_ev 1.145

PM7_COSMO_Area_square_ang 241.25

PM7_COSMO_Volue_cubic_ang 250.66

PM7_Electron_Affinity_ev -1.145

PM7_Ionization_Energy_ev 10.463

PM7_Energy_Gap_ev 11.608

PM7_Global_Hardness_ev 5.804

PM7_Global_Softness_ev 0.17229496898690558

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.451

PM7_Electrophilicity_ev 1.8699415058580289

OPENEYE_Name isopentyl (2~{R})-2-methylbutanoate

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

Canonical_SMILES CC[C@H](C(=O)OCCC(C)C)C

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

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

AuxInfo 1/0/N:2,4,5,3,6,7,8,10,9,1,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s1s3s6;s4s5s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-2.2321,.134,0;.366,-1.366,0;1.866,2.9641,0;1.5,4.3301,0;-1.366,-.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,3.4641,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.616,2.5311,0;2.116,3.3971,0;2.299,2.7141,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;-1.116,.067,0;-1.616,-.799,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;.567,3.7141,0;

Duplicates ChEBI179544_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179544_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179544_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179544_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	VGIRHYHLQKDEPP-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	3.06
logP	2.6218
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.57703
PM7_Total_Energy_ev	-2090.22208
PM7_Electronic_Energy_ev	-12340.50497
PM7_Dipole_Debye	2.01491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.463
PM7_LUMO_Energy_ev	1.145
PM7_COSMO_Area_square_ang	241.25
PM7_COSMO_Volue_cubic_ang	250.66
PM7_Electron_Affinity_ev	-1.145
PM7_Ionization_Energy_ev	10.463
PM7_Energy_Gap_ev	11.608
PM7_Global_Hardness_ev	5.804
PM7_Global_Softness_ev	0.17229496898690558
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.451
PM7_Electrophilicity_ev	1.8699415058580289
OPENEYE_Name	isopentyl (2~{R})-2-methylbutanoate
SMILES	C(=O)(C(C)CC)OCCC(C)C
Canonical_SMILES	CC[C@H](C(=O)OCCC(C)C)C
InChI	1/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChI_3D	1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m1/s1
AuxInfo	1/0/N:2,4,5,3,6,7,8,10,9,1,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s1s3s6;s4s5s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-2.2321,.134,0;.366,-1.366,0;1.866,2.9641,0;1.5,4.3301,0;-1.366,-.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,3.4641,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.616,2.5311,0;2.116,3.3971,0;2.299,2.7141,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;-1.116,.067,0;-1.616,-.799,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;.567,3.7141,0;
Duplicates	ChEBI179544_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179544_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179544_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179544_s0.sdf