CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180282_p0 (96160)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey WDWBNNBRPVEEOD-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

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 1

XLogP3 0

XLogP 6.75

logP 6.4564

PSA 37.3

MR 99.5518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.78415

PM7_Total_Energy_ev -3562.40394

PM7_Electronic_Energy_ev -30453.86406

PM7_Dipole_Debye 2.60311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.313

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 392.7

PM7_COSMO_Volue_cubic_ang 471.01

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 10.313

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 2.6419398034998536

OPENEYE_Name (~{Z},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoic acid

SMILES C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O

Canonical_SMILES C[C@@H](CCC/C(=CC(=O)O)/C)CCC[C@@H](CCCC(C)C)C

InChI 1/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1

AuxInfo 1/1/N:5,6,8,7,4,11,12,10,14,15,17,16,13,9,1,18,20,19,2,3,21,22/E:(1,2)(21,22)/F:5,6,8,7,4,11,12,10,14,15,17,16,13,9,1,18,20,19,2,3,22,21/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s2;s9;;;s10;s11;s11;s12;s12;s5s6s14;s7s13s16;s8s15s17;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;-.25,2.1651,0;

Duplicates ChEBI180282_p0;ChEBI180283_p0;ChEBI180284_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p0.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	WDWBNNBRPVEEOD-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
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	1
XLogP3	0
XLogP	6.75
logP	6.4564
PSA	37.3
MR	99.5518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.78415
PM7_Total_Energy_ev	-3562.40394
PM7_Electronic_Energy_ev	-30453.86406
PM7_Dipole_Debye	2.60311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.313
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	392.7
PM7_COSMO_Volue_cubic_ang	471.01
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	10.313
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	2.6419398034998536
OPENEYE_Name	(~{Z},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoic acid
SMILES	C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
Canonical_SMILES	C[C@@H](CCC/C(=CC(=O)O)/C)CCC[C@@H](CCCC(C)C)C
InChI	1/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1
AuxInfo	1/1/N:5,6,8,7,4,11,12,10,14,15,17,16,13,9,1,18,20,19,2,3,21,22/E:(1,2)(21,22)/F:5,6,8,7,4,11,12,10,14,15,17,16,13,9,1,18,20,19,2,3,22,21/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s2;s9;;;s10;s11;s11;s12;s12;s5s6s14;s7s13s16;s8s15s17;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;-.25,2.1651,0;
Duplicates	ChEBI180282_p0;ChEBI180283_p0;ChEBI180284_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p0.sdf