CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179882_s0 (95800)

Formula C₉H₁₈O₂

MW 158.24

InChIKey XLFYWCDNLLZTIW-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 7

Unbranched_Chain 5

Chiral_Centers 1

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 1.96

logP 1.7642

PSA 37.3

MR 46.7388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.37896

PM7_Total_Energy_ev -1939.8621

PM7_Electronic_Energy_ev -10811.369

PM7_Dipole_Debye 2.8926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 219.46

PM7_COSMO_Volue_cubic_ang 226.2

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 1.885882533482143

OPENEYE_Name (3~{R})-3-(hydroxymethyl)octan-2-one

SMILES C(=O)(C)C(CCCCC)CO

Canonical_SMILES CCCCC[C@@H](C(=O)C)CO

InChI 1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

InChI_3D 1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,1,9,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;;s1s7s8;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-.5,-.866,0;-3.4641,-2,0;-3.9641,-1.134,0;-3.0981,-.634,0;-2.2321,-.134,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;1.2321,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.8971,-2.25,0;-3.0311,-1.75,0;-3.2141,-2.433,0;-4.3971,-1.384,0;-4.2141,-.701,0;-2.8481,-1.067,0;-3.3481,-.201,0;-1.9821,-.567,0;-2.4821,.299,0;-1.616,.799,0;-1.116,-.067,0;.116,1.799,0;.616,.933,0;-.75,1.299,0;1.2321,2.366,0;

Duplicates ChEBI179882_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179882_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179882_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179882_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	XLFYWCDNLLZTIW-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	7
Unbranched_Chain	5
Chiral_Centers	1
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	1.96
logP	1.7642
PSA	37.3
MR	46.7388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.37896
PM7_Total_Energy_ev	-1939.8621
PM7_Electronic_Energy_ev	-10811.369
PM7_Dipole_Debye	2.8926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	219.46
PM7_COSMO_Volue_cubic_ang	226.2
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	1.885882533482143
OPENEYE_Name	(3~{R})-3-(hydroxymethyl)octan-2-one
SMILES	C(=O)(C)C(CCCCC)CO
Canonical_SMILES	CCCCC[C@@H](C(=O)C)CO
InChI	1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
InChI_3D	1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,1,9,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;;s1s7s8;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-.5,-.866,0;-3.4641,-2,0;-3.9641,-1.134,0;-3.0981,-.634,0;-2.2321,-.134,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;1.2321,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.8971,-2.25,0;-3.0311,-1.75,0;-3.2141,-2.433,0;-4.3971,-1.384,0;-4.2141,-.701,0;-2.8481,-1.067,0;-3.3481,-.201,0;-1.9821,-.567,0;-2.4821,.299,0;-1.616,.799,0;-1.116,-.067,0;.116,1.799,0;.616,.933,0;-.75,1.299,0;1.2321,2.366,0;
Duplicates	ChEBI179882_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179882_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179882_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179882_s0.sdf