CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184578_t1 (99282)

Formula C₁₄H₂₄O₂

MW 224.34

InChIKey GETBLLWYGJNQDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 11

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 4.02

logP 4.3241

PSA 37.3

MR 70.2358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.12261

PM7_Total_Energy_ev -2634.52779

PM7_Electronic_Energy_ev -16175.96722

PM7_Dipole_Debye 2.56546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 313.88

PM7_COSMO_Volue_cubic_ang 325.73

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 9.901

PM7_Global_Hardness_ev 4.9505

PM7_Global_Softness_ev 0.201999798000202

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.237625

PM7_Electrophilicity_ev 2.6688960963539037

OPENEYE_Name (1~{Z})-1-hydroxytetradeca-1,13-dien-3-one

SMILES C=CCCCCCCCCCC(=O)C=CO

Canonical_SMILES C=CCCCCCCCCCC(=O)/C=CO

InChI 1/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2,12-13,15H,1,3-11H2

InChI_3D 1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2,12-13,15H,1,3-11H2/b13-12-

AuxInfo 1/0/N:1,2,5,8,10,12,14,13,11,9,7,6,3,4,15,16/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;w3s4;s4;s5;s7;s8;s9;s10;s11;s12s13;s3;d4;s1;s1;s2;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,0,0;6,10.3923,0;6,8.6603,0;1.5,.866,0;5.5,9.5263,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;5.5,11.2583,0;7,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;6.5,10.3923,0;1.067,1.116,0;1.933,.616,0;5,9.5263,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;5.75,11.6913,0;

Duplicates ChEBI184578_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184578_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184578_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184578_t1.sdf

Formula	C₁₄H₂₄O₂
MW	224.34
InChIKey	GETBLLWYGJNQDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	11
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	4.02
logP	4.3241
PSA	37.3
MR	70.2358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.12261
PM7_Total_Energy_ev	-2634.52779
PM7_Electronic_Energy_ev	-16175.96722
PM7_Dipole_Debye	2.56546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	313.88
PM7_COSMO_Volue_cubic_ang	325.73
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	9.901
PM7_Global_Hardness_ev	4.9505
PM7_Global_Softness_ev	0.201999798000202
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.237625
PM7_Electrophilicity_ev	2.6688960963539037
OPENEYE_Name	(1~{Z})-1-hydroxytetradeca-1,13-dien-3-one
SMILES	C=CCCCCCCCCCC(=O)C=CO
Canonical_SMILES	C=CCCCCCCCCCC(=O)/C=CO
InChI	1/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2,12-13,15H,1,3-11H2
InChI_3D	1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2,12-13,15H,1,3-11H2/b13-12-
AuxInfo	1/0/N:1,2,5,8,10,12,14,13,11,9,7,6,3,4,15,16/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;w3s4;s4;s5;s7;s8;s9;s10;s11;s12s13;s3;d4;s1;s1;s2;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,0,0;6,10.3923,0;6,8.6603,0;1.5,.866,0;5.5,9.5263,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;5.5,11.2583,0;7,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;6.5,10.3923,0;1.067,1.116,0;1.933,.616,0;5,9.5263,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;5.75,11.6913,0;
Duplicates	ChEBI184578_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184578_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184578_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184578_t1.sdf