CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179745 (95688)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey WPAIKZNPOIBQQC-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 11

Chiral_Centers 0

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 6.01

logP 5.4082

PSA 37.3

MR 80.5378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.94957

PM7_Total_Energy_ev -2990.31628

PM7_Electronic_Energy_ev -20235.64738

PM7_Dipole_Debye 1.93559

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 360.04

PM7_COSMO_Volue_cubic_ang 381.89

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 11.663

PM7_Global_Hardness_ev 5.8315

PM7_Global_Softness_ev 0.1714824659178599

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.457875

PM7_Electrophilicity_ev 2.1663124624882104

OPENEYE_Name 13,13-dimethyltetradecanoic acid

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

Canonical_SMILES OC(=O)CCCCCCCCCCCC(C)(C)C

InChI 1/C16H32O2/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15(17)18/h4-14H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O2/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15(17)18/h4-14H2,1-3H3,(H,17,18)

AuxInfo 1/1/N:2,3,4,10,9,11,8,12,7,13,6,14,5,15,1,16,17,18/E:(1,2,3)(17,18)/F:2,3,4,10,9,11,8,12,7,13,6,14,5,15,1,16,18,17/E:(1,2,3)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s4s15;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;s18;/rC:;-9.7942,1.0359,0;-9.4282,-.3301,0;-8.4282,1.4019,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-5.4641,-1.4641,0;-6.3301,-.9641,0;-7.1962,-.4641,0;-8.0622,.0359,0;-8.9282,.5359,0;1,0,0;-.5,.866,0;-9.5442,1.4689,0;-10.0442,.6029,0;-10.2272,1.2859,0;-9.8612,-.0801,0;-8.9952,-.5801,0;-9.6782,-.7631,0;-7.9952,1.1519,0;-8.8612,1.6519,0;-8.1782,1.8349,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-7.8122,.4689,0;-8.3122,-.3971,0;-.25,1.299,0;

Duplicates ChEBI179745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179745.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	WPAIKZNPOIBQQC-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	11
Chiral_Centers	0
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	6.01
logP	5.4082
PSA	37.3
MR	80.5378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.94957
PM7_Total_Energy_ev	-2990.31628
PM7_Electronic_Energy_ev	-20235.64738
PM7_Dipole_Debye	1.93559
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	360.04
PM7_COSMO_Volue_cubic_ang	381.89
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	11.663
PM7_Global_Hardness_ev	5.8315
PM7_Global_Softness_ev	0.1714824659178599
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.457875
PM7_Electrophilicity_ev	2.1663124624882104
OPENEYE_Name	13,13-dimethyltetradecanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(C)(C)C)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCC(C)(C)C
InChI	1/C16H32O2/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15(17)18/h4-14H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15(17)18/h4-14H2,1-3H3,(H,17,18)
AuxInfo	1/1/N:2,3,4,10,9,11,8,12,7,13,6,14,5,15,1,16,17,18/E:(1,2,3)(17,18)/F:2,3,4,10,9,11,8,12,7,13,6,14,5,15,1,16,18,17/E:(1,2,3)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s4s15;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;s18;/rC:;-9.7942,1.0359,0;-9.4282,-.3301,0;-8.4282,1.4019,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-5.4641,-1.4641,0;-6.3301,-.9641,0;-7.1962,-.4641,0;-8.0622,.0359,0;-8.9282,.5359,0;1,0,0;-.5,.866,0;-9.5442,1.4689,0;-10.0442,.6029,0;-10.2272,1.2859,0;-9.8612,-.0801,0;-8.9952,-.5801,0;-9.6782,-.7631,0;-7.9952,1.1519,0;-8.8612,1.6519,0;-8.1782,1.8349,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-7.8122,.4689,0;-8.3122,-.3971,0;-.25,1.299,0;
Duplicates	ChEBI179745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179745.sdf