CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189549 (103755)

Formula C₂₀H₃₂O

MW 288.47

InChIKey AVHRJMXIKKJVHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 10

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 3.77

logP 6.331

PSA 17.07

MR 96.558

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.09008

PM7_Total_Energy_ev -3183.6474

PM7_Electronic_Energy_ev -25685.8287

PM7_Dipole_Debye 5.98077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 357.09

PM7_COSMO_Volue_cubic_ang 445.89

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.4082768631813125

OPENEYE_Name (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal

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

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

InChI 1/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3

InChI_3D 1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+

AuxInfo 1/0/N:11,12,14,13,10,15,17,16,2,19,4,20,3,18,1,5,7,9,8,6,21/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;w1;d2;w3;w4;s6;s7;s7;s8;s9;s2;s3;s4;s6s16;s9s15;s8s17;d5;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;4.5,9.5263,0;1,3.4641,0;3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;4,10.3923,0;2,3.4641,0;3,6.9282,0;-1.5,.866,0;4.5,11.2583,0;3,10.3923,0;2.5,2.5981,0;2,6.9282,0;4,8.6603,0;.5,2.5981,0;3,5.1962,0;0,1.7321,0;3.5,7.7942,0;2.5,4.3301,0;-1.5,-.866,0;.5,0,0;5,9.5263,0;.75,3.8971,0;4,6.0622,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;4.933,11.0083,0;4.067,11.5083,0;4.75,11.6913,0;3,10.8923,0;3,9.8923,0;2.5,10.3923,0;2.067,2.3481,0;2.933,2.8481,0;2.75,2.1651,0;2,6.4282,0;2,7.4282,0;1.5,6.9282,0;4.433,8.4103,0;3.567,8.9103,0;.933,2.3481,0;.067,2.8481,0;2.567,5.4462,0;3.433,4.9462,0;-.433,1.9821,0;.433,1.4821,0;3.067,8.0442,0;3.933,7.5442,0;2.933,4.0801,0;2.067,4.5801,0;

Duplicates ChEBI189549

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189549.sdf

Formula	C₂₀H₃₂O
MW	288.47
InChIKey	AVHRJMXIKKJVHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	10
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	3.77
logP	6.331
PSA	17.07
MR	96.558
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.09008
PM7_Total_Energy_ev	-3183.6474
PM7_Electronic_Energy_ev	-25685.8287
PM7_Dipole_Debye	5.98077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	357.09
PM7_COSMO_Volue_cubic_ang	445.89
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.4082768631813125
OPENEYE_Name	(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal
SMILES	C(=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=O
Canonical_SMILES	O=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3
InChI_3D	1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+
AuxInfo	1/0/N:11,12,14,13,10,15,17,16,2,19,4,20,3,18,1,5,7,9,8,6,21/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;w1;d2;w3;w4;s6;s7;s7;s8;s9;s2;s3;s4;s6s16;s9s15;s8s17;d5;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;4.5,9.5263,0;1,3.4641,0;3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;4,10.3923,0;2,3.4641,0;3,6.9282,0;-1.5,.866,0;4.5,11.2583,0;3,10.3923,0;2.5,2.5981,0;2,6.9282,0;4,8.6603,0;.5,2.5981,0;3,5.1962,0;0,1.7321,0;3.5,7.7942,0;2.5,4.3301,0;-1.5,-.866,0;.5,0,0;5,9.5263,0;.75,3.8971,0;4,6.0622,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;4.933,11.0083,0;4.067,11.5083,0;4.75,11.6913,0;3,10.8923,0;3,9.8923,0;2.5,10.3923,0;2.067,2.3481,0;2.933,2.8481,0;2.75,2.1651,0;2,6.4282,0;2,7.4282,0;1.5,6.9282,0;4.433,8.4103,0;3.567,8.9103,0;.933,2.3481,0;.067,2.8481,0;2.567,5.4462,0;3.433,4.9462,0;-.433,1.9821,0;.433,1.4821,0;3.067,8.0442,0;3.933,7.5442,0;2.933,4.0801,0;2.067,4.5801,0;
Duplicates	ChEBI189549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189549.sdf