CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179954 (95873)

Formula C₈H₁₆O₂

MW 144.21

InChIKey GEZUGFBWAPDBGZ-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 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.3725

PSA 37.3

MR 41.9318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.49535

PM7_Total_Energy_ev -1790.07712

PM7_Electronic_Energy_ev -9676.28163

PM7_Dipole_Debye 4.09894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev 0.526

PM7_COSMO_Area_square_ang 196.94

PM7_COSMO_Volue_cubic_ang 200.98

PM7_Electron_Affinity_ev -0.526

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 10.631

PM7_Global_Hardness_ev 5.3155

PM7_Global_Softness_ev 0.18812905653278147

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.328875

PM7_Electrophilicity_ev 2.157775397422632

OPENEYE_Name (4~{S},5~{R})-5-hydroxy-4-methyl-heptan-3-one

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

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

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

InChI_3D 1S/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1

AuxInfo 1/0/N:3,2,4,6,5,7,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s1s4;s6s7;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s10;/rC:;-1,-1.7321,0;2.0981,2.366,0;-1.366,.366,0;-.5,-.866,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-.134,2.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.933,-.616,0;-.067,-1.116,0;1.4821,1.433,0;.9821,2.299,0;-.75,1.299,0;.616,.933,0;.116,2.6651,0;

Duplicates ChEBI179954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179954.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	GEZUGFBWAPDBGZ-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	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.3725
PSA	37.3
MR	41.9318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.49535
PM7_Total_Energy_ev	-1790.07712
PM7_Electronic_Energy_ev	-9676.28163
PM7_Dipole_Debye	4.09894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	0.526
PM7_COSMO_Area_square_ang	196.94
PM7_COSMO_Volue_cubic_ang	200.98
PM7_Electron_Affinity_ev	-0.526
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	10.631
PM7_Global_Hardness_ev	5.3155
PM7_Global_Softness_ev	0.18812905653278147
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.328875
PM7_Electrophilicity_ev	2.157775397422632
OPENEYE_Name	(4~{S},5~{R})-5-hydroxy-4-methyl-heptan-3-one
SMILES	C(=O)(CC)C(C)C(CC)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)CC)C)O
InChI	1/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1
AuxInfo	1/0/N:3,2,4,6,5,7,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s1s4;s6s7;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s10;/rC:;-1,-1.7321,0;2.0981,2.366,0;-1.366,.366,0;-.5,-.866,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-.134,2.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.933,-.616,0;-.067,-1.116,0;1.4821,1.433,0;.9821,2.299,0;-.75,1.299,0;.616,.933,0;.116,2.6651,0;
Duplicates	ChEBI179954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179954.sdf