CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179739_s0 (95682)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey JZQUUIPHTDDVNQ-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 10

Chiral_Centers 1

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 -167.10775

PM7_Total_Energy_ev -2990.14473

PM7_Electronic_Energy_ev -21333.42111

PM7_Dipole_Debye 2.03035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.818

PM7_LUMO_Energy_ev 0.854

PM7_COSMO_Area_square_ang 347.03

PM7_COSMO_Volue_cubic_ang 379.54

PM7_Electron_Affinity_ev -0.854

PM7_Ionization_Energy_ev 10.818

PM7_Energy_Gap_ev 11.672

PM7_Global_Hardness_ev 5.836

PM7_Global_Softness_ev 0.17135023989033585

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -1.459

PM7_Electrophilicity_ev 2.12648423577793

OPENEYE_Name (3~{R})-3-ethyl-3-methyl-tridecanoic acid

SMILES C(=O)(CC(C)(CC)CCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCC[C@](CC(=O)O)(CC)C

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

InChI_3D 1S/C16H32O2/c1-4-6-7-8-9-10-11-12-13-16(3,5-2)14-15(17)18/h4-14H2,1-3H3,(H,17,18)/t16-/m1/s1

AuxInfo 1/1/N:2,3,4,6,7,8,9,10,11,12,13,14,15,5,1,16,17,18/E:(17,18)/F:2,3,4,6,7,8,9,10,11,12,13,14,15,5,1,16,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s6;s8;s9;s10;s11;s12;s13;s14;s4s5s7s15;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:;-9.6603,3.268,0;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-8.7942,2.768,0;-1.5,-2.5981,0;-7.9282,2.268,0;-7.0622,1.7679,0;-6.1962,1.2679,0;-5.3301,.7679,0;-4.4641,.2679,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-9.4103,3.701,0;-9.9103,2.8349,0;-10.0933,3.518,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-9.0442,2.3349,0;-8.5442,3.201,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8.1782,1.8349,0;-7.6782,2.701,0;-7.3122,1.3349,0;-6.8122,2.201,0;-6.4462,.8349,0;-5.9462,1.701,0;-5.5801,.3349,0;-5.0801,1.201,0;-4.7141,-.1651,0;-4.2141,.701,0;-3.8481,-.6651,0;-3.3481,.201,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-2.116,-1.6651,0;-1.616,-.799,0;-.25,1.299,0;

Duplicates ChEBI179739_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179739_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179739_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179739_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	JZQUUIPHTDDVNQ-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	10
Chiral_Centers	1
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	-167.10775
PM7_Total_Energy_ev	-2990.14473
PM7_Electronic_Energy_ev	-21333.42111
PM7_Dipole_Debye	2.03035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.818
PM7_LUMO_Energy_ev	0.854
PM7_COSMO_Area_square_ang	347.03
PM7_COSMO_Volue_cubic_ang	379.54
PM7_Electron_Affinity_ev	-0.854
PM7_Ionization_Energy_ev	10.818
PM7_Energy_Gap_ev	11.672
PM7_Global_Hardness_ev	5.836
PM7_Global_Softness_ev	0.17135023989033585
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-1.459
PM7_Electrophilicity_ev	2.12648423577793
OPENEYE_Name	(3~{R})-3-ethyl-3-methyl-tridecanoic acid
SMILES	C(=O)(CC(C)(CC)CCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC[C@](CC(=O)O)(CC)C
InChI	1/C16H32O2/c1-4-6-7-8-9-10-11-12-13-16(3,5-2)14-15(17)18/h4-14H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-4-6-7-8-9-10-11-12-13-16(3,5-2)14-15(17)18/h4-14H2,1-3H3,(H,17,18)/t16-/m1/s1
AuxInfo	1/1/N:2,3,4,6,7,8,9,10,11,12,13,14,15,5,1,16,17,18/E:(17,18)/F:2,3,4,6,7,8,9,10,11,12,13,14,15,5,1,16,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s6;s8;s9;s10;s11;s12;s13;s14;s4s5s7s15;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:;-9.6603,3.268,0;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-8.7942,2.768,0;-1.5,-2.5981,0;-7.9282,2.268,0;-7.0622,1.7679,0;-6.1962,1.2679,0;-5.3301,.7679,0;-4.4641,.2679,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-9.4103,3.701,0;-9.9103,2.8349,0;-10.0933,3.518,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-9.0442,2.3349,0;-8.5442,3.201,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8.1782,1.8349,0;-7.6782,2.701,0;-7.3122,1.3349,0;-6.8122,2.201,0;-6.4462,.8349,0;-5.9462,1.701,0;-5.5801,.3349,0;-5.0801,1.201,0;-4.7141,-.1651,0;-4.2141,.701,0;-3.8481,-.6651,0;-3.3481,.201,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-2.116,-1.6651,0;-1.616,-.799,0;-.25,1.299,0;
Duplicates	ChEBI179739_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179739_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179739_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179739_s0.sdf