CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179887_s0 (95805)

Formula C₉H₁₈O₂

MW 158.24

InChIKey NWZQCEQAPBRMFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

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 2.57

logP 2.2317

PSA 26.3

MR 46.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.676

PM7_Total_Energy_ev -1940.25995

PM7_Electronic_Energy_ev -11042.64976

PM7_Dipole_Debye 1.99182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev 1.149

PM7_COSMO_Area_square_ang 220.75

PM7_COSMO_Volue_cubic_ang 229.24

PM7_Electron_Affinity_ev -1.149

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 11.61

PM7_Global_Hardness_ev 5.805

PM7_Global_Softness_ev 0.17226528854435832

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.45125

PM7_Electrophilicity_ev 1.8672124031007753

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

SMILES C(=O)(C(C)CC)OCC(C)C

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

InChI 1/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1

AuxInfo 1/0/N:2,4,5,3,6,7,9,8,1,10,11/E:(2,3)/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s3s6;s4s5s7;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-2.2321,.134,0;.366,-1.366,0;1.366,2.0981,0;-.366,3.0981,0;-1.366,-.366,0;0,1.7321,0;-.5,-.866,0;.5,2.5981,0;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;1.116,1.6651,0;1.616,2.5311,0;1.799,1.8481,0;-.616,2.6651,0;-.799,3.3481,0;-.116,3.5311,0;-1.116,.067,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;.75,3.0311,0;

Duplicates ChEBI179887_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179887_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179887_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179887_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	NWZQCEQAPBRMFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
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	2.57
logP	2.2317
PSA	26.3
MR	46.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.676
PM7_Total_Energy_ev	-1940.25995
PM7_Electronic_Energy_ev	-11042.64976
PM7_Dipole_Debye	1.99182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	1.149
PM7_COSMO_Area_square_ang	220.75
PM7_COSMO_Volue_cubic_ang	229.24
PM7_Electron_Affinity_ev	-1.149
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	11.61
PM7_Global_Hardness_ev	5.805
PM7_Global_Softness_ev	0.17226528854435832
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.45125
PM7_Electrophilicity_ev	1.8672124031007753
OPENEYE_Name	isobutyl (2~{R})-2-methylbutanoate
SMILES	C(=O)(C(C)CC)OCC(C)C
Canonical_SMILES	CC[C@H](C(=O)OCC(C)C)C
InChI	1/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1
AuxInfo	1/0/N:2,4,5,3,6,7,9,8,1,10,11/E:(2,3)/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s3s6;s4s5s7;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-2.2321,.134,0;.366,-1.366,0;1.366,2.0981,0;-.366,3.0981,0;-1.366,-.366,0;0,1.7321,0;-.5,-.866,0;.5,2.5981,0;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;1.116,1.6651,0;1.616,2.5311,0;1.799,1.8481,0;-.616,2.6651,0;-.799,3.3481,0;-.116,3.5311,0;-1.116,.067,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;.75,3.0311,0;
Duplicates	ChEBI179887_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179887_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179887_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179887_s0.sdf