CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179708_s0 (95653)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey QDBYRBDEXZUENO-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 7.68

logP 6.8245

PSA 37.3

MR 100.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.04951

PM7_Total_Energy_ev -3590.01423

PM7_Electronic_Energy_ev -26847.72668

PM7_Dipole_Debye 1.86426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 436.68

PM7_COSMO_Volue_cubic_ang 467.64

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 11.618

PM7_Global_Hardness_ev 5.809

PM7_Global_Softness_ev 0.17214666896195557

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.45225

PM7_Electrophilicity_ev 2.1320820278877606

OPENEYE_Name (4~{R},16~{R})-4,16-dimethyloctadecanoic acid

SMILES C(=O)(CCC(C)CCCCCCCCCCCC(C)CC)O

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

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

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

AuxInfo 1/1/N:2,3,4,6,8,9,10,11,12,13,14,15,16,17,18,7,5,19,20,1,21,22/E:(21,22)/F:2,3,4,6,8,9,10,11,12,13,14,15,16,17,18,7,5,19,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s6s17;s4s7s18;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:;-8.5,-14.7224,0;-8.366,-12.4904,0;-.634,-3.0981,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-4.5,-7.7942,0;-5,-8.6603,0;-4,-6.9282,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-6,-10.3923,0;-3,-5.1962,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-7,-12.1244,0;-2,-3.4641,0;-7.5,-12.9904,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-8.116,-12.0574,0;-8.616,-12.9234,0;-8.799,-12.2404,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.067,-13.2404,0;-1.933,-2.3481,0;-.25,1.299,0;

Duplicates ChEBI179708_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179708_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179708_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179708_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	QDBYRBDEXZUENO-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	7.68
logP	6.8245
PSA	37.3
MR	100.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.04951
PM7_Total_Energy_ev	-3590.01423
PM7_Electronic_Energy_ev	-26847.72668
PM7_Dipole_Debye	1.86426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	436.68
PM7_COSMO_Volue_cubic_ang	467.64
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	11.618
PM7_Global_Hardness_ev	5.809
PM7_Global_Softness_ev	0.17214666896195557
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.45225
PM7_Electrophilicity_ev	2.1320820278877606
OPENEYE_Name	(4~{R},16~{R})-4,16-dimethyloctadecanoic acid
SMILES	C(=O)(CCC(C)CCCCCCCCCCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCCCCCCCCCC[C@H](CCC(=O)O)C)C
InChI	1/C20H40O2/c1-4-18(2)14-12-10-8-6-5-7-9-11-13-15-19(3)16-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H40O2/c1-4-18(2)14-12-10-8-6-5-7-9-11-13-15-19(3)16-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/t18-,19-/m1/s1
AuxInfo	1/1/N:2,3,4,6,8,9,10,11,12,13,14,15,16,17,18,7,5,19,20,1,21,22/E:(21,22)/F:2,3,4,6,8,9,10,11,12,13,14,15,16,17,18,7,5,19,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s6s17;s4s7s18;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:;-8.5,-14.7224,0;-8.366,-12.4904,0;-.634,-3.0981,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-4.5,-7.7942,0;-5,-8.6603,0;-4,-6.9282,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-6,-10.3923,0;-3,-5.1962,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-7,-12.1244,0;-2,-3.4641,0;-7.5,-12.9904,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-8.116,-12.0574,0;-8.616,-12.9234,0;-8.799,-12.2404,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.067,-13.2404,0;-1.933,-2.3481,0;-.25,1.299,0;
Duplicates	ChEBI179708_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179708_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179708_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179708_s0.sdf