CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180305_t1 (96181)

Formula C₈H₁₄O₂

MW 142.2

InChIKey INFAIQJJHHRHCF-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 1

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 1.6

logP 2.0634

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.52176

PM7_Total_Energy_ev -1762.93219

PM7_Electronic_Energy_ev -8999.89415

PM7_Dipole_Debye 3.59795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 195.24

PM7_COSMO_Volue_cubic_ang 196.36

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 9.919

PM7_Global_Hardness_ev 4.9595

PM7_Global_Softness_ev 0.20163322915616494

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.239875

PM7_Electrophilicity_ev 2.4857536293981246

OPENEYE_Name (~{Z})-4-hydroxy-6-methyl-hept-3-en-2-one

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

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

InChI 1/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h5-6,10H,4H2,1-3H3

InChI_3D 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h5-6,10H,4H2,1-3H3/b8-5-

AuxInfo 1/0/N:4,5,3,7,6,8,1,2,9,10/E:(1,2)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;;;s1w2;s2;s4s5s7;d1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;/rC:;-1.5,.866,0;-.5,-.866,0;-3.366,2.0981,0;-3,3.4641,0;-.5,.866,0;-2,1.7321,0;-2.5,2.5981,0;1,0,0;-2,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.116,1.6651,0;-3.616,2.5311,0;-3.799,1.8481,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.25,1.299,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.067,2.8481,0;-2.5,0,0;

Duplicates ChEBI180305_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t1.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	INFAIQJJHHRHCF-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	1
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	1.6
logP	2.0634
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.52176
PM7_Total_Energy_ev	-1762.93219
PM7_Electronic_Energy_ev	-8999.89415
PM7_Dipole_Debye	3.59795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	195.24
PM7_COSMO_Volue_cubic_ang	196.36
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	9.919
PM7_Global_Hardness_ev	4.9595
PM7_Global_Softness_ev	0.20163322915616494
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.239875
PM7_Electrophilicity_ev	2.4857536293981246
OPENEYE_Name	(~{Z})-4-hydroxy-6-methyl-hept-3-en-2-one
SMILES	C(=O)(C)C=C(CC(C)C)O
Canonical_SMILES	CC(C/C(=C/C(=O)C)/O)C
InChI	1/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h5-6,10H,4H2,1-3H3
InChI_3D	1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h5-6,10H,4H2,1-3H3/b8-5-
AuxInfo	1/0/N:4,5,3,7,6,8,1,2,9,10/E:(1,2)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;;;s1w2;s2;s4s5s7;d1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;/rC:;-1.5,.866,0;-.5,-.866,0;-3.366,2.0981,0;-3,3.4641,0;-.5,.866,0;-2,1.7321,0;-2.5,2.5981,0;1,0,0;-2,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.116,1.6651,0;-3.616,2.5311,0;-3.799,1.8481,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.25,1.299,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.067,2.8481,0;-2.5,0,0;
Duplicates	ChEBI180305_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t1.sdf