CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36969 (11987)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey WJHFZYAELPOJIV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

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 2.14

logP 4.4902

PSA 37.3

MR 74.5688

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.98318

PM7_Total_Energy_ev -2757.62073

PM7_Electronic_Energy_ev -17777.02122

PM7_Dipole_Debye 3.41391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 318.2

PM7_COSMO_Volue_cubic_ang 341.35

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 2.3911577297297297

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

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

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

InChI 1/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+

AuxInfo 1/1/N:9,10,11,8,12,13,2,15,3,14,1,5,6,4,7,16,17/E:(1,2)(16,17)/F:9,10,11,8,12,13,2,15,3,14,1,5,6,4,7,17,16/E:(1,2)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;d2;w3;s1;s4;s5;s5;s6;s2;s3;s4s13;s6s12;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;3.5,-6.0622,0;1,-3.4641,0;-.5,-.866,0;3,-6.9282,0;2,-3.4641,0;-.5,.866,0;-1.5,-.866,0;2,-6.9282,0;3.5,-7.7942,0;2.5,-2.5981,0;3,-5.1962,0;.5,-2.5981,0;0,-1.7321,0;2.5,-4.3301,0;-1.5,.866,0;0,1.7321,0;.5,0,0;4,-6.0622,0;.75,-3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-4.0801,0;2.067,-4.5801,0;-.25,2.1651,0;

Duplicates ChEBI36969;ChEBI84162

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36969.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	WJHFZYAELPOJIV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
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	2.14
logP	4.4902
PSA	37.3
MR	74.5688
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.98318
PM7_Total_Energy_ev	-2757.62073
PM7_Electronic_Energy_ev	-17777.02122
PM7_Dipole_Debye	3.41391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	318.2
PM7_COSMO_Volue_cubic_ang	341.35
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	2.3911577297297297
OPENEYE_Name	(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILES	C(=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
Canonical_SMILES	C/C(=CCC/C(=C/C(=O)O)/C)/CCC=C(C)C
InChI	1/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+
AuxInfo	1/1/N:9,10,11,8,12,13,2,15,3,14,1,5,6,4,7,16,17/E:(1,2)(16,17)/F:9,10,11,8,12,13,2,15,3,14,1,5,6,4,7,17,16/E:(1,2)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;d2;w3;s1;s4;s5;s5;s6;s2;s3;s4s13;s6s12;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;3.5,-6.0622,0;1,-3.4641,0;-.5,-.866,0;3,-6.9282,0;2,-3.4641,0;-.5,.866,0;-1.5,-.866,0;2,-6.9282,0;3.5,-7.7942,0;2.5,-2.5981,0;3,-5.1962,0;.5,-2.5981,0;0,-1.7321,0;2.5,-4.3301,0;-1.5,.866,0;0,1.7321,0;.5,0,0;4,-6.0622,0;.75,-3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-4.0801,0;2.067,-4.5801,0;-.25,2.1651,0;
Duplicates	ChEBI36969;ChEBI84162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36969.sdf