CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179744_s0 (95687)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey SKJWMMVZGNPZES-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 9

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 5.7

logP 5.2641

PSA 37.3

MR 80.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.33497

PM7_Total_Energy_ev -2990.17912

PM7_Electronic_Energy_ev -21832.41258

PM7_Dipole_Debye 1.8415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 347.82

PM7_COSMO_Volue_cubic_ang 381.9

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 11.556

PM7_Global_Hardness_ev 5.778

PM7_Global_Softness_ev 0.17307026652821045

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.4445

PM7_Electrophilicity_ev 2.103227760470751

OPENEYE_Name (3~{R},5~{R})-3,5-dimethyltetradecanoic acid

SMILES C(=O)(CC(C)CC(C)CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@H](C[C@H](CC(=O)O)C)C

InChI 1/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-15(3)13-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-15(3)13-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15-/m1/s1

AuxInfo 1/1/N:2,4,3,6,7,8,9,10,11,12,13,14,5,16,15,1,17,18/E:(17,18)/F:2,4,3,6,7,8,9,10,11,12,13,14,5,16,15,1,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;;s3s5s14;s4s13s14;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;s16;s18;/rC:;-6.5,-11.2583,0;-.134,-2.2321,0;-2.866,-2.9641,0;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI179744_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179744_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179744_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179744_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	SKJWMMVZGNPZES-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	9
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	5.7
logP	5.2641
PSA	37.3
MR	80.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.33497
PM7_Total_Energy_ev	-2990.17912
PM7_Electronic_Energy_ev	-21832.41258
PM7_Dipole_Debye	1.8415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	347.82
PM7_COSMO_Volue_cubic_ang	381.9
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	11.556
PM7_Global_Hardness_ev	5.778
PM7_Global_Softness_ev	0.17307026652821045
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.4445
PM7_Electrophilicity_ev	2.103227760470751
OPENEYE_Name	(3~{R},5~{R})-3,5-dimethyltetradecanoic acid
SMILES	C(=O)(CC(C)CC(C)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@H](C[C@H](CC(=O)O)C)C
InChI	1/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-15(3)13-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-15(3)13-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15-/m1/s1
AuxInfo	1/1/N:2,4,3,6,7,8,9,10,11,12,13,14,5,16,15,1,17,18/E:(17,18)/F:2,4,3,6,7,8,9,10,11,12,13,14,5,16,15,1,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;;s3s5s14;s4s13s14;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;s16;s18;/rC:;-6.5,-11.2583,0;-.134,-2.2321,0;-2.866,-2.9641,0;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI179744_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179744_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179744_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179744_s0.sdf