CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180304_t1 (96179)

Formula C₈H₁₄O₂

MW 142.2

InChIKey OPOBOLQTHXYIPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.69865

PM7_Total_Energy_ev -1762.80236

PM7_Electronic_Energy_ev -9131.81348

PM7_Dipole_Debye 3.59046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 191.46

PM7_COSMO_Volue_cubic_ang 193.11

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 2.272135832547417

OPENEYE_Name (~{Z})-5-hydroxy-4-methyl-hept-4-en-3-one

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

Canonical_SMILES CC/C(=C(/C(=O)CC)C)/O

InChI 1/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h9H,4-5H2,1-3H3

InChI_3D 1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h9H,4-5H2,1-3H3/b7-6-

AuxInfo 1/0/N:3,4,5,6,7,8,1,2,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;w1s2s5;s1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;1.5,.866,0;-1,-1.7321,0;3.5,.866,0;1.5,-.866,0;-.5,-.866,0;2.5,.866,0;1,0,0;-.5,.866,0;1,1.7321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;3.5,1.366,0;3.5,.366,0;4,.866,0;1.067,-1.116,0;1.933,-.616,0;1.75,-1.299,0;-.933,-.616,0;-.067,-1.116,0;2.5,1.366,0;2.5,.366,0;-1,.866,0;

Duplicates ChEBI180304_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t1.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	OPOBOLQTHXYIPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.69865
PM7_Total_Energy_ev	-1762.80236
PM7_Electronic_Energy_ev	-9131.81348
PM7_Dipole_Debye	3.59046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	191.46
PM7_COSMO_Volue_cubic_ang	193.11
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	2.272135832547417
OPENEYE_Name	(~{Z})-5-hydroxy-4-methyl-hept-4-en-3-one
SMILES	C(=C(C(=O)CC)C)(CC)O
Canonical_SMILES	CC/C(=C(/C(=O)CC)C)/O
InChI	1/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h9H,4-5H2,1-3H3
InChI_3D	1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h9H,4-5H2,1-3H3/b7-6-
AuxInfo	1/0/N:3,4,5,6,7,8,1,2,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;w1s2s5;s1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;1.5,.866,0;-1,-1.7321,0;3.5,.866,0;1.5,-.866,0;-.5,-.866,0;2.5,.866,0;1,0,0;-.5,.866,0;1,1.7321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;3.5,1.366,0;3.5,.366,0;4,.866,0;1.067,-1.116,0;1.933,-.616,0;1.75,-1.299,0;-.933,-.616,0;-.067,-1.116,0;2.5,1.366,0;2.5,.366,0;-1,.866,0;
Duplicates	ChEBI180304_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t1.sdf