CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179706_s0 (95651)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey PSVBWHRVSJXHLW-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 11

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 7.85

logP 6.8245

PSA 37.3

MR 100.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.25799

PM7_Total_Energy_ev -3590.06515

PM7_Electronic_Energy_ev -26898.76559

PM7_Dipole_Debye 1.83418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 439.11

PM7_COSMO_Volue_cubic_ang 467.47

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 11.675

PM7_Global_Hardness_ev 5.8375

PM7_Global_Softness_ev 0.17130620985010706

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.459375

PM7_Electrophilicity_ev 2.1212464453961455

OPENEYE_Name (2~{R},14~{R})-2,14-dimethyloctadecanoic acid

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

Canonical_SMILES CCCC[C@H](CCCCCCCCCCC[C@H](C(=O)O)C)C

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

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

AuxInfo 1/1/N:2,4,3,5,6,7,9,8,11,10,13,12,15,14,17,18,16,20,19,1,21,22/E:(21,22)/F:2,4,3,5,6,7,9,8,11,10,13,12,15,14,17,18,16,20,19,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s6;s15;s1s3s16;s4s17s18;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:;-14.3564,7.134,0;.366,-1.366,0;-11.3923,4.2679,0;-13.4904,6.634,0;-12.6244,6.134,0;-5.6962,2.134,0;-4.8301,1.634,0;-6.5622,2.634,0;-3.9641,1.134,0;-7.4282,3.134,0;-3.0981,.634,0;-8.2942,3.634,0;-2.2321,.134,0;-9.1603,4.134,0;-1.366,-.366,0;-11.7583,5.634,0;-10.0263,4.634,0;-.5,-.866,0;-10.8923,5.134,0;1,0,0;-.5,.866,0;-14.6064,6.701,0;-14.1064,7.567,0;-14.7894,7.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-10.9593,4.0179,0;-11.8253,4.5179,0;-11.6423,3.8349,0;-13.2404,7.067,0;-13.7404,6.201,0;-12.3744,6.567,0;-12.8744,5.701,0;-5.9462,1.701,0;-5.4462,2.567,0;-4.5801,2.067,0;-5.0801,1.201,0;-6.8122,2.201,0;-6.3122,3.067,0;-3.7141,1.567,0;-4.2141,.701,0;-7.6782,2.701,0;-7.1782,3.567,0;-2.8481,1.067,0;-3.3481,.201,0;-8.5442,3.201,0;-8.0442,4.067,0;-1.9821,.567,0;-2.4821,-.299,0;-9.4103,3.701,0;-8.9103,4.567,0;-1.116,.067,0;-1.616,-.799,0;-11.5083,6.067,0;-12.0083,5.201,0;-10.2763,4.201,0;-9.7763,5.067,0;-.75,-1.299,0;-10.6423,5.567,0;-.25,1.299,0;

Duplicates ChEBI179706_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179706_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179706_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179706_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	PSVBWHRVSJXHLW-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	11
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	7.85
logP	6.8245
PSA	37.3
MR	100.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.25799
PM7_Total_Energy_ev	-3590.06515
PM7_Electronic_Energy_ev	-26898.76559
PM7_Dipole_Debye	1.83418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	439.11
PM7_COSMO_Volue_cubic_ang	467.47
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	11.675
PM7_Global_Hardness_ev	5.8375
PM7_Global_Softness_ev	0.17130620985010706
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.459375
PM7_Electrophilicity_ev	2.1212464453961455
OPENEYE_Name	(2~{R},14~{R})-2,14-dimethyloctadecanoic acid
SMILES	C(=O)(C(C)CCCCCCCCCCCC(C)CCCC)O
Canonical_SMILES	CCCC[C@H](CCCCCCCCCCC[C@H](C(=O)O)C)C
InChI	1/C20H40O2/c1-4-5-15-18(2)16-13-11-9-7-6-8-10-12-14-17-19(3)20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H40O2/c1-4-5-15-18(2)16-13-11-9-7-6-8-10-12-14-17-19(3)20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/t18-,19-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,9,8,11,10,13,12,15,14,17,18,16,20,19,1,21,22/E:(21,22)/F:2,4,3,5,6,7,9,8,11,10,13,12,15,14,17,18,16,20,19,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s6;s15;s1s3s16;s4s17s18;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:;-14.3564,7.134,0;.366,-1.366,0;-11.3923,4.2679,0;-13.4904,6.634,0;-12.6244,6.134,0;-5.6962,2.134,0;-4.8301,1.634,0;-6.5622,2.634,0;-3.9641,1.134,0;-7.4282,3.134,0;-3.0981,.634,0;-8.2942,3.634,0;-2.2321,.134,0;-9.1603,4.134,0;-1.366,-.366,0;-11.7583,5.634,0;-10.0263,4.634,0;-.5,-.866,0;-10.8923,5.134,0;1,0,0;-.5,.866,0;-14.6064,6.701,0;-14.1064,7.567,0;-14.7894,7.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-10.9593,4.0179,0;-11.8253,4.5179,0;-11.6423,3.8349,0;-13.2404,7.067,0;-13.7404,6.201,0;-12.3744,6.567,0;-12.8744,5.701,0;-5.9462,1.701,0;-5.4462,2.567,0;-4.5801,2.067,0;-5.0801,1.201,0;-6.8122,2.201,0;-6.3122,3.067,0;-3.7141,1.567,0;-4.2141,.701,0;-7.6782,2.701,0;-7.1782,3.567,0;-2.8481,1.067,0;-3.3481,.201,0;-8.5442,3.201,0;-8.0442,4.067,0;-1.9821,.567,0;-2.4821,-.299,0;-9.4103,3.701,0;-8.9103,4.567,0;-1.116,.067,0;-1.616,-.799,0;-11.5083,6.067,0;-12.0083,5.201,0;-10.2763,4.201,0;-9.7763,5.067,0;-.75,-1.299,0;-10.6423,5.567,0;-.25,1.299,0;
Duplicates	ChEBI179706_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179706_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179706_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179706_s0.sdf