CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17546 (6460)

Formula C₁₀H₁₆O

MW 152.24

InChIKey KDMDLRXLBMMBSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

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 2.38

logP 2.7339

PSA 17.07

MR 49.436

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.58736

PM7_Total_Energy_ev -1739.00172

PM7_Electronic_Energy_ev -9754.25689

PM7_Dipole_Debye 2.86136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 213.69

PM7_COSMO_Volue_cubic_ang 227.38

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 9.662

PM7_Global_Hardness_ev 4.831

PM7_Global_Softness_ev 0.206996481059822

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.20775

PM7_Electrophilicity_ev 2.7407696129165804

OPENEYE_Name (~{Z})-2,6-dimethyl-5-methylene-hept-2-enal

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

Canonical_SMILES O=C/C(=CCC(=C)C(C)C)/C

InChI 1/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3

InChI_3D 1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-

AuxInfo 1/0/N:7,8,6,1,2,9,3,10,4,5,11/E:(1,2)/rA:27nCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;w2s3;d1;s4;;;s2s5;s5s7s8;d3;s1;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;2,1.7321,0;.5,2.5981,0;1.5,2.5981,0;1,0,0;2,3.4641,0;.634,-1.366,0;2.366,-.366,0;1.5,.866,0;1.5,-.866,0;0,3.4641,0;-.25,-.433,0;-.25,.433,0;2.5,1.7321,0;.25,2.1651,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;.384,-.933,0;.201,-1.616,0;.884,-1.799,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.933,.616,0;1.067,1.116,0;1.75,-1.299,0;

Duplicates ChEBI17546;ChEBI27049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17546.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	KDMDLRXLBMMBSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
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	2.38
logP	2.7339
PSA	17.07
MR	49.436
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.58736
PM7_Total_Energy_ev	-1739.00172
PM7_Electronic_Energy_ev	-9754.25689
PM7_Dipole_Debye	2.86136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	213.69
PM7_COSMO_Volue_cubic_ang	227.38
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	9.662
PM7_Global_Hardness_ev	4.831
PM7_Global_Softness_ev	0.206996481059822
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.20775
PM7_Electrophilicity_ev	2.7407696129165804
OPENEYE_Name	(~{Z})-2,6-dimethyl-5-methylene-hept-2-enal
SMILES	C=C(CC=C(C=O)C)C(C)C
Canonical_SMILES	O=C/C(=CCC(=C)C(C)C)/C
InChI	1/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3
InChI_3D	1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-
AuxInfo	1/0/N:7,8,6,1,2,9,3,10,4,5,11/E:(1,2)/rA:27nCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;w2s3;d1;s4;;;s2s5;s5s7s8;d3;s1;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;2,1.7321,0;.5,2.5981,0;1.5,2.5981,0;1,0,0;2,3.4641,0;.634,-1.366,0;2.366,-.366,0;1.5,.866,0;1.5,-.866,0;0,3.4641,0;-.25,-.433,0;-.25,.433,0;2.5,1.7321,0;.25,2.1651,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;.384,-.933,0;.201,-1.616,0;.884,-1.799,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.933,.616,0;1.067,1.116,0;1.75,-1.299,0;
Duplicates	ChEBI17546;ChEBI27049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17546.sdf