CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15894 (5253)

Formula C₁₅H₂₄O

MW 220.35

InChIKey YHRUHBBTQZKMEX-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 7

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 2.8

logP 4.6045

PSA 17.07

MR 72.997

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.97509

PM7_Total_Energy_ev -2461.49945

PM7_Electronic_Energy_ev -16186.41164

PM7_Dipole_Debye 5.27245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 305.48

PM7_COSMO_Volue_cubic_ang 332.59

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.4448150620947358

OPENEYE_Name (2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienal

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

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

InChI 1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3

InChI_3D 1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

AuxInfo 1/0/N:9,10,11,8,12,13,2,15,3,14,1,4,6,7,5,16/E:(1,2)/rA:40nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;w1;d2;w3;s5;s6;s6;s7;s2;s3;s5s13;s7s12;d4;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;2,6.9282,0;1,3.4641,0;-.5,-.866,0;-.5,.866,0;3,6.9282,0;.5,4.3301,0;-1.5,.866,0;3.5,6.0622,0;3.5,7.7942,0;-.5,4.3301,0;1.5,6.0622,0;.5,2.5981,0;0,1.7321,0;1,5.1962,0;-1.5,-.866,0;.5,0,0;1.75,7.3612,0;1.5,3.4641,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.067,5.8122,0;3.933,6.3122,0;3.75,5.6292,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;-.5,3.8301,0;-.5,4.8301,0;-1,4.3301,0;1.933,5.8122,0;1.067,6.3122,0;.933,2.3481,0;.067,2.8481,0;-.433,1.9821,0;.433,1.4821,0;.567,5.4462,0;1.433,4.9462,0;

Duplicates ChEBI15894;ChEBI24012;ChEBI35968

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15894.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	YHRUHBBTQZKMEX-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	7
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	2.8
logP	4.6045
PSA	17.07
MR	72.997
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.97509
PM7_Total_Energy_ev	-2461.49945
PM7_Electronic_Energy_ev	-16186.41164
PM7_Dipole_Debye	5.27245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	305.48
PM7_COSMO_Volue_cubic_ang	332.59
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.4448150620947358
OPENEYE_Name	(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienal
SMILES	C(=C(C)CCC=C(C)CCC=C(C)C)C=O
Canonical_SMILES	O=C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3
InChI_3D	1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
AuxInfo	1/0/N:9,10,11,8,12,13,2,15,3,14,1,4,6,7,5,16/E:(1,2)/rA:40nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;w1;d2;w3;s5;s6;s6;s7;s2;s3;s5s13;s7s12;d4;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;2,6.9282,0;1,3.4641,0;-.5,-.866,0;-.5,.866,0;3,6.9282,0;.5,4.3301,0;-1.5,.866,0;3.5,6.0622,0;3.5,7.7942,0;-.5,4.3301,0;1.5,6.0622,0;.5,2.5981,0;0,1.7321,0;1,5.1962,0;-1.5,-.866,0;.5,0,0;1.75,7.3612,0;1.5,3.4641,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.067,5.8122,0;3.933,6.3122,0;3.75,5.6292,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;-.5,3.8301,0;-.5,4.8301,0;-1,4.3301,0;1.933,5.8122,0;1.067,6.3122,0;.933,2.3481,0;.067,2.8481,0;-.433,1.9821,0;.433,1.4821,0;.567,5.4462,0;1.433,4.9462,0;
Duplicates	ChEBI15894;ChEBI24012;ChEBI35968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15894.sdf