CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179709_s0 (95654)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey CTVSLGVSIPMXMI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 7

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 7.68

logP 6.8245

PSA 37.3

MR 100.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.44083

PM7_Total_Energy_ev -3590.01209

PM7_Electronic_Energy_ev -27551.54526

PM7_Dipole_Debye 1.8972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.774

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 434.93

PM7_COSMO_Volue_cubic_ang 468.14

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 10.774

PM7_Energy_Gap_ev 11.594

PM7_Global_Hardness_ev 5.797

PM7_Global_Softness_ev 0.17250301880282906

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.44925

PM7_Electrophilicity_ev 2.1364955149215112

OPENEYE_Name (6~{R},14~{R})-6,14-dimethyloctadecanoic acid

SMILES C(=O)(CCCCC(C)CCCCCCCC(C)CCCC)O

Canonical_SMILES CCCC[C@H](CCCCCCC[C@H](CCCCC(=O)O)C)C

InChI 1/C20H40O2/c1-4-5-13-18(2)14-9-7-6-8-10-15-19(3)16-11-12-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H40O2/c1-4-5-13-18(2)14-9-7-6-8-10-15-19(3)16-11-12-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/t18-,19-/m1/s1

AuxInfo 1/1/N:2,3,4,6,8,10,11,12,13,14,9,7,15,17,18,16,5,19,20,1,21,22/E:(21,22)/F:2,3,4,6,8,10,11,12,13,14,9,7,15,17,18,16,5,19,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;;s10;s10;s11;s12;s8;s9;s13;s14;s3s15s17;s4s16s18;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:;13.3564,-8.866,0;9.3923,-7.7321,0;3.4641,-2,0;-.5,-.866,0;12.4904,-8.366,0;.366,-1.366,0;11.6244,-7.866,0;1.2321,-1.866,0;6.4282,-4.866,0;7.2942,-5.366,0;5.5622,-4.366,0;8.1603,-5.866,0;4.6962,-3.866,0;10.7583,-7.366,0;2.0981,-2.366,0;9.0263,-6.366,0;3.8301,-3.366,0;9.8923,-6.866,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;13.1064,-9.299,0;13.6064,-8.433,0;13.7894,-9.116,0;8.9593,-7.4821,0;9.8253,-7.9821,0;9.1423,-8.1651,0;3.8971,-2.25,0;3.0311,-1.75,0;3.7141,-1.567,0;-.933,-.616,0;-.75,-1.299,0;12.7404,-7.933,0;12.2404,-8.799,0;.116,-1.799,0;.616,-.933,0;11.8744,-7.433,0;11.3744,-8.299,0;.9821,-2.299,0;1.4821,-1.433,0;6.6782,-4.433,0;6.1782,-5.299,0;7.0442,-5.799,0;7.5442,-4.933,0;5.8122,-3.933,0;5.3122,-4.799,0;7.9103,-6.299,0;8.4103,-5.433,0;4.9462,-3.433,0;4.4462,-4.299,0;11.0083,-6.933,0;10.5083,-7.799,0;1.8481,-2.799,0;2.3481,-1.933,0;8.7763,-6.799,0;9.2763,-5.933,0;4.0801,-2.933,0;3.5801,-3.799,0;10.1423,-6.433,0;2.7141,-3.299,0;-.25,1.299,0;

Duplicates ChEBI179709_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179709_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179709_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179709_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	CTVSLGVSIPMXMI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	7
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	7.68
logP	6.8245
PSA	37.3
MR	100.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.44083
PM7_Total_Energy_ev	-3590.01209
PM7_Electronic_Energy_ev	-27551.54526
PM7_Dipole_Debye	1.8972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.774
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	434.93
PM7_COSMO_Volue_cubic_ang	468.14
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	10.774
PM7_Energy_Gap_ev	11.594
PM7_Global_Hardness_ev	5.797
PM7_Global_Softness_ev	0.17250301880282906
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.44925
PM7_Electrophilicity_ev	2.1364955149215112
OPENEYE_Name	(6~{R},14~{R})-6,14-dimethyloctadecanoic acid
SMILES	C(=O)(CCCCC(C)CCCCCCCC(C)CCCC)O
Canonical_SMILES	CCCC[C@H](CCCCCCC[C@H](CCCCC(=O)O)C)C
InChI	1/C20H40O2/c1-4-5-13-18(2)14-9-7-6-8-10-15-19(3)16-11-12-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H40O2/c1-4-5-13-18(2)14-9-7-6-8-10-15-19(3)16-11-12-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/t18-,19-/m1/s1
AuxInfo	1/1/N:2,3,4,6,8,10,11,12,13,14,9,7,15,17,18,16,5,19,20,1,21,22/E:(21,22)/F:2,3,4,6,8,10,11,12,13,14,9,7,15,17,18,16,5,19,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;;s10;s10;s11;s12;s8;s9;s13;s14;s3s15s17;s4s16s18;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:;13.3564,-8.866,0;9.3923,-7.7321,0;3.4641,-2,0;-.5,-.866,0;12.4904,-8.366,0;.366,-1.366,0;11.6244,-7.866,0;1.2321,-1.866,0;6.4282,-4.866,0;7.2942,-5.366,0;5.5622,-4.366,0;8.1603,-5.866,0;4.6962,-3.866,0;10.7583,-7.366,0;2.0981,-2.366,0;9.0263,-6.366,0;3.8301,-3.366,0;9.8923,-6.866,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;13.1064,-9.299,0;13.6064,-8.433,0;13.7894,-9.116,0;8.9593,-7.4821,0;9.8253,-7.9821,0;9.1423,-8.1651,0;3.8971,-2.25,0;3.0311,-1.75,0;3.7141,-1.567,0;-.933,-.616,0;-.75,-1.299,0;12.7404,-7.933,0;12.2404,-8.799,0;.116,-1.799,0;.616,-.933,0;11.8744,-7.433,0;11.3744,-8.299,0;.9821,-2.299,0;1.4821,-1.433,0;6.6782,-4.433,0;6.1782,-5.299,0;7.0442,-5.799,0;7.5442,-4.933,0;5.8122,-3.933,0;5.3122,-4.799,0;7.9103,-6.299,0;8.4103,-5.433,0;4.9462,-3.433,0;4.4462,-4.299,0;11.0083,-6.933,0;10.5083,-7.799,0;1.8481,-2.799,0;2.3481,-1.933,0;8.7763,-6.799,0;9.2763,-5.933,0;4.0801,-2.933,0;3.5801,-3.799,0;10.1423,-6.433,0;2.7141,-3.299,0;-.25,1.299,0;
Duplicates	ChEBI179709_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179709_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179709_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179709_s0.sdf