CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187758 (102160)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey VZLBZMQNNQGVMW-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 15

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 6.36

logP 6.3545

PSA 37.3

MR 94.7448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.26021

PM7_Total_Energy_ev -3412.36483

PM7_Electronic_Energy_ev -24557.09966

PM7_Dipole_Debye 1.8954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 412.19

PM7_COSMO_Volue_cubic_ang 446.01

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.8645976382488478

OPENEYE_Name (~{Z})-17-methyloctadec-13-enoic acid

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

Canonical_SMILES CC(CC/C=CCCCCCCCCCCCC(=O)O)C

InChI 1/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h10,12,18H,3-9,11,13-17H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h10,12,18H,3-9,11,13-17H2,1-2H3,(H,20,21)/b12-10-

AuxInfo 1/1/N:4,5,14,12,16,9,18,6,17,1,15,2,13,7,11,10,8,19,3,20,21/E:(1,2)(20,21)/F:4,5,14,12,16,9,18,6,17,1,15,2,13,7,11,10,8,19,3,21,20/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;s4s5s10;d3;s3;s1;s2;s4;s4;s4;s5;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;s21;/rC:;-.5,-.866,0;-6,10.3923,0;-3.5,-1.866,0;-4.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,9.5263,0;-1,1.7321,0;-2.5,-.866,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;-3.5,-.866,0;-5.5,11.2583,0;-7,10.3923,0;.5,0,0;-.25,-1.299,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.5,-.366,0;-7.25,10.8253,0;

Duplicates ChEBI187758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187758.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	VZLBZMQNNQGVMW-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	15
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	6.36
logP	6.3545
PSA	37.3
MR	94.7448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.26021
PM7_Total_Energy_ev	-3412.36483
PM7_Electronic_Energy_ev	-24557.09966
PM7_Dipole_Debye	1.8954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	412.19
PM7_COSMO_Volue_cubic_ang	446.01
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.8645976382488478
OPENEYE_Name	(~{Z})-17-methyloctadec-13-enoic acid
SMILES	C(=CCCC(C)C)CCCCCCCCCCCC(=O)O
Canonical_SMILES	CC(CC/C=CCCCCCCCCCCCC(=O)O)C
InChI	1/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h10,12,18H,3-9,11,13-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h10,12,18H,3-9,11,13-17H2,1-2H3,(H,20,21)/b12-10-
AuxInfo	1/1/N:4,5,14,12,16,9,18,6,17,1,15,2,13,7,11,10,8,19,3,20,21/E:(1,2)(20,21)/F:4,5,14,12,16,9,18,6,17,1,15,2,13,7,11,10,8,19,3,21,20/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;s4s5s10;d3;s3;s1;s2;s4;s4;s4;s5;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;s21;/rC:;-.5,-.866,0;-6,10.3923,0;-3.5,-1.866,0;-4.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,9.5263,0;-1,1.7321,0;-2.5,-.866,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;-3.5,-.866,0;-5.5,11.2583,0;-7,10.3923,0;.5,0,0;-.25,-1.299,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.5,-.366,0;-7.25,10.8253,0;
Duplicates	ChEBI187758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187758.sdf