CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180003_s0 (95919)

Formula C₇H₁₄O₂

MW 130.19

InChIKey CGEJGVJCYONJRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

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 1.15

logP 1.1265

PSA 37.3

MR 37.1248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.48801

PM7_Total_Energy_ev -1640.05851

PM7_Electronic_Energy_ev -8129.15503

PM7_Dipole_Debye 3.5629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev 0.298

PM7_COSMO_Area_square_ang 182.67

PM7_COSMO_Volue_cubic_ang 183.27

PM7_Electron_Affinity_ev -0.298

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 10.722

PM7_Global_Hardness_ev 5.361

PM7_Global_Softness_ev 0.18653236336504384

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.34025

PM7_Electrophilicity_ev 2.3907824099981347

OPENEYE_Name (3~{S})-3-hydroxyheptan-2-one

SMILES C(=O)(C)C(CCCC)O

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

InChI 1/C7H14O2/c1-3-4-5-7(9)6(2)8/h7,9H,3-5H2,1-2H3

InChI_3D 1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h7,9H,3-5H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:3,2,4,5,6,1,7,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s1s6;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-.5,-.866,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI180003_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180003_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180003_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180003_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	CGEJGVJCYONJRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
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	1.15
logP	1.1265
PSA	37.3
MR	37.1248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.48801
PM7_Total_Energy_ev	-1640.05851
PM7_Electronic_Energy_ev	-8129.15503
PM7_Dipole_Debye	3.5629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	0.298
PM7_COSMO_Area_square_ang	182.67
PM7_COSMO_Volue_cubic_ang	183.27
PM7_Electron_Affinity_ev	-0.298
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	10.722
PM7_Global_Hardness_ev	5.361
PM7_Global_Softness_ev	0.18653236336504384
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.34025
PM7_Electrophilicity_ev	2.3907824099981347
OPENEYE_Name	(3~{S})-3-hydroxyheptan-2-one
SMILES	C(=O)(C)C(CCCC)O
Canonical_SMILES	CCCC[C@@H](C(=O)C)O
InChI	1/C7H14O2/c1-3-4-5-7(9)6(2)8/h7,9H,3-5H2,1-2H3
InChI_3D	1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h7,9H,3-5H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:3,2,4,5,6,1,7,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s1s6;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-.5,-.866,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI180003_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180003_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180003_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180003_s0.sdf