CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179936_s0 (95857)

Formula C₈H₁₆O₂

MW 144.21

InChIKey DIRDKDDFAMNBNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

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 2.35

logP 1.9841

PSA 26.3

MR 41.855

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.07169

PM7_Total_Energy_ev -1790.44156

PM7_Electronic_Energy_ev -9762.84117

PM7_Dipole_Debye 1.99613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev 1.179

PM7_COSMO_Area_square_ang 199.66

PM7_COSMO_Volue_cubic_ang 207.19

PM7_Electron_Affinity_ev -1.179

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 11.609

PM7_Global_Hardness_ev 5.8045

PM7_Global_Softness_ev 0.17228012748729435

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.451125

PM7_Electrophilicity_ev 1.842988220346283

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

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

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

InChI 1/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3

InChI_3D 1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3/t7-/m1/s1

AuxInfo 1/0/N:2,4,5,3,6,8,7,1,9,10/E:(2,3)/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;-2.2321,.134,0;.366,-1.366,0;-.866,2.2321,0;.866,1.2321,0;-1.366,-.366,0;-.5,-.866,0;0,1.7321,0;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;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.25,2.1651,0;

Duplicates ChEBI179936_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179936_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179936_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179936_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	DIRDKDDFAMNBNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
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	2.35
logP	1.9841
PSA	26.3
MR	41.855
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.07169
PM7_Total_Energy_ev	-1790.44156
PM7_Electronic_Energy_ev	-9762.84117
PM7_Dipole_Debye	1.99613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	1.179
PM7_COSMO_Area_square_ang	199.66
PM7_COSMO_Volue_cubic_ang	207.19
PM7_Electron_Affinity_ev	-1.179
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	11.609
PM7_Global_Hardness_ev	5.8045
PM7_Global_Softness_ev	0.17228012748729435
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.451125
PM7_Electrophilicity_ev	1.842988220346283
OPENEYE_Name	isopropyl (2~{R})-2-methylbutanoate
SMILES	C(=O)(C(C)CC)OC(C)C
Canonical_SMILES	CC[C@H](C(=O)OC(C)C)C
InChI	1/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
InChI_3D	1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3/t7-/m1/s1
AuxInfo	1/0/N:2,4,5,3,6,8,7,1,9,10/E:(2,3)/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;-2.2321,.134,0;.366,-1.366,0;-.866,2.2321,0;.866,1.2321,0;-1.366,-.366,0;-.5,-.866,0;0,1.7321,0;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;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.25,2.1651,0;
Duplicates	ChEBI179936_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179936_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179936_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179936_s0.sdf