CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179952_s0 (95872)

Formula C₈H₁₆O₂

MW 144.21

InChIKey BNHJODMDMOKFFL-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 6

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 1.51

logP 1.5166

PSA 37.3

MR 41.9318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.86953

PM7_Total_Energy_ev -1790.05197

PM7_Electronic_Energy_ev -9195.43935

PM7_Dipole_Debye 3.63989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.337

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 205.99

PM7_COSMO_Volue_cubic_ang 203.35

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 10.337

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 2.3566235098094435

OPENEYE_Name (2~{R})-2-hydroxyoctan-3-one

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

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

InChI 1/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h7,9H,3-6H2,1-2H3

InChI_3D 1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h7,9H,3-6H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:2,3,5,7,6,4,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-2.5,-4.3301,0;-1,1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;.366,1.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI179952_s0;ChEBI179953

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179952_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179952_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179952_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	BNHJODMDMOKFFL-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	6
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	1.51
logP	1.5166
PSA	37.3
MR	41.9318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.86953
PM7_Total_Energy_ev	-1790.05197
PM7_Electronic_Energy_ev	-9195.43935
PM7_Dipole_Debye	3.63989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.337
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	205.99
PM7_COSMO_Volue_cubic_ang	203.35
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	10.337
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	2.3566235098094435
OPENEYE_Name	(2~{R})-2-hydroxyoctan-3-one
SMILES	C(=O)(CCCCC)C(C)O
Canonical_SMILES	CCCCCC(=O)[C@H](O)C
InChI	1/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h7,9H,3-6H2,1-2H3
InChI_3D	1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h7,9H,3-6H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:2,3,5,7,6,4,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-2.5,-4.3301,0;-1,1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;.366,1.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI179952_s0;ChEBI179953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179952_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179952_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179952_s0.sdf