CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179198_s0_t1 (95235)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey PKYAHSNHNJJUNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 7

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 3.38

logP 3.7679

PSA 37.3

MR 61.0958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.47302

PM7_Total_Energy_ev -2362.56546

PM7_Electronic_Energy_ev -14544.70599

PM7_Dipole_Debye 2.90647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev 0.446

PM7_COSMO_Area_square_ang 273.54

PM7_COSMO_Volue_cubic_ang 285.14

PM7_Electron_Affinity_ev -0.446

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 2.0446291236591785

OPENEYE_Name (~{E})-4-hydroxy-3-methyl-undec-3-en-2-one

SMILES C(=O)(C)C(=C(CCCCCCC)O)C

Canonical_SMILES CCCCCCC/C(=C(C(=O)C)/C)/O

InChI 1/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h14H,4-9H2,1-3H3

InChI_3D 1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h14H,4-9H2,1-3H3/b12-10+

AuxInfo 1/0/N:4,5,3,7,9,11,10,8,6,12,1,2,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7;s8;s9s10;s1w2s5;d1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;0,1.7321,0;-.5,-.866,0;7,1.7321,0;-1.5,.866,0;1,1.7321,0;6,1.7321,0;2,1.7321,0;5,1.7321,0;3,1.7321,0;4,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;7,2.2321,0;7,1.2321,0;7.5,1.7321,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;1,1.2321,0;1,2.2321,0;6,1.2321,0;6,2.2321,0;2,1.2321,0;2,2.2321,0;5,1.2321,0;5,2.2321,0;3,2.2321,0;3,1.2321,0;4,1.2321,0;4,2.2321,0;-1,2.5981,0;

Duplicates ChEBI179198_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t1.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	PKYAHSNHNJJUNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	7
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	3.38
logP	3.7679
PSA	37.3
MR	61.0958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.47302
PM7_Total_Energy_ev	-2362.56546
PM7_Electronic_Energy_ev	-14544.70599
PM7_Dipole_Debye	2.90647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	0.446
PM7_COSMO_Area_square_ang	273.54
PM7_COSMO_Volue_cubic_ang	285.14
PM7_Electron_Affinity_ev	-0.446
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	2.0446291236591785
OPENEYE_Name	(~{E})-4-hydroxy-3-methyl-undec-3-en-2-one
SMILES	C(=O)(C)C(=C(CCCCCCC)O)C
Canonical_SMILES	CCCCCCC/C(=C(C(=O)C)/C)/O
InChI	1/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h14H,4-9H2,1-3H3
InChI_3D	1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h14H,4-9H2,1-3H3/b12-10+
AuxInfo	1/0/N:4,5,3,7,9,11,10,8,6,12,1,2,13,14/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7;s8;s9s10;s1w2s5;d1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;0,1.7321,0;-.5,-.866,0;7,1.7321,0;-1.5,.866,0;1,1.7321,0;6,1.7321,0;2,1.7321,0;5,1.7321,0;3,1.7321,0;4,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;7,2.2321,0;7,1.2321,0;7.5,1.7321,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;1,1.2321,0;1,2.2321,0;6,1.2321,0;6,2.2321,0;2,1.2321,0;2,2.2321,0;5,1.2321,0;5,2.2321,0;3,2.2321,0;3,1.2321,0;4,1.2321,0;4,2.2321,0;-1,2.5981,0;
Duplicates	ChEBI179198_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t1.sdf