CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10444 (4740)

Formula C₁₅H₂₂O

MW 218.34

InChIKey NOPLRNXKHZRXHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.3805

PSA 17.07

MR 72.523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.83744

PM7_Total_Energy_ev -2433.32707

PM7_Electronic_Energy_ev -16156.90486

PM7_Dipole_Debye 3.70862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 291.27

PM7_COSMO_Volue_cubic_ang 328.22

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.478743541324576

OPENEYE_Name (2~{E},6~{E})-2,6-dimethyl-10-methylene-dodeca-2,6,11-trienal

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

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

InChI 1/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3

InChI_3D 1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+

AuxInfo 1/0/N:1,2,11,10,3,13,12,14,5,15,4,6,7,9,8,16/rA:38nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d2s3;w4s6;w5;s8;s9;s4;s5;s7s13;s9s12;d6;s1;s1;s2;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,1.7321,0;1,0,0;3.5,-2.5981,0;4.5,.866,0;2,-1.7321,0;1.5,.866,0;2.5,-2.5981,0;5,0,0;2,-3.4641,0;6,0,0;4,-1.7321,0;3.5,.866,0;2.5,.866,0;4.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;3.75,-3.0311,0;4.75,1.299,0;2.25,-1.299,0;1.567,-3.2141,0;2.433,-3.7141,0;1.75,-3.8971,0;6,.5,0;6,-.5,0;6.5,0,0;3.567,-1.4821,0;4.433,-1.9821,0;3.5,.366,0;3.5,1.366,0;2.5,1.366,0;2.5,.366,0;4.933,-1.116,0;4.067,-.616,0;

Duplicates ChEBI10444

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10444.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	NOPLRNXKHZRXHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.3805
PSA	17.07
MR	72.523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.83744
PM7_Total_Energy_ev	-2433.32707
PM7_Electronic_Energy_ev	-16156.90486
PM7_Dipole_Debye	3.70862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	291.27
PM7_COSMO_Volue_cubic_ang	328.22
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.478743541324576
OPENEYE_Name	(2~{E},6~{E})-2,6-dimethyl-10-methylene-dodeca-2,6,11-trienal
SMILES	C=CC(=C)CCC=C(C)CCC=C(C=O)C
Canonical_SMILES	C=CC(=C)CC/C=C(/CC/C=C(/C=O)C)C
InChI	1/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3
InChI_3D	1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
AuxInfo	1/0/N:1,2,11,10,3,13,12,14,5,15,4,6,7,9,8,16/rA:38nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d2s3;w4s6;w5;s8;s9;s4;s5;s7s13;s9s12;d6;s1;s1;s2;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,1.7321,0;1,0,0;3.5,-2.5981,0;4.5,.866,0;2,-1.7321,0;1.5,.866,0;2.5,-2.5981,0;5,0,0;2,-3.4641,0;6,0,0;4,-1.7321,0;3.5,.866,0;2.5,.866,0;4.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;3.75,-3.0311,0;4.75,1.299,0;2.25,-1.299,0;1.567,-3.2141,0;2.433,-3.7141,0;1.75,-3.8971,0;6,.5,0;6,-.5,0;6.5,0,0;3.567,-1.4821,0;4.433,-1.9821,0;3.5,.366,0;3.5,1.366,0;2.5,1.366,0;2.5,.366,0;4.933,-1.116,0;4.067,-.616,0;
Duplicates	ChEBI10444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10444.sdf