CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186915 (101392)

Formula C₁₉H₂₈O₂

MW 288.43

InChIKey PTHXJDIHJNGHDK-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 12

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 5.02

logP 5.3808

PSA 37.3

MR 90.3898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.0686

PM7_Total_Energy_ev -3303.34199

PM7_Electronic_Energy_ev -24225.24574

PM7_Dipole_Debye 1.95982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.243

PM7_COSMO_Area_square_ang 369.77

PM7_COSMO_Volue_cubic_ang 411.12

PM7_Electron_Affinity_ev -0.243

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 9.729

PM7_Global_Hardness_ev 4.8645

PM7_Global_Softness_ev 0.20557097337855895

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.216125

PM7_Electrophilicity_ev 2.1953193802035154

OPENEYE_Name (~{E})-13-phenyltridec-9-enoic acid

SMILES c1ccc(cc1)CCCC=CCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCC/C=C/CCCc1ccccc1

InChI 1/C19H28O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h3,5,9,11-12,15-16H,1-2,4,6-8,10,13-14,17H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H28O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h3,5,9,11-12,15-16H,1-2,4,6-8,10,13-14,17H2,(H,20,21)/b5-3+

AuxInfo 1/1/N:12,15,8,17,7,19,11,18,1,14,2,3,16,10,4,5,13,6,9,20,21/E:(11,12)(15,16)(20,21)/F:12,15,8,17,7,19,11,18,1,14,2,3,16,10,4,5,13,6,9,21,20/E:(11,12)(15,16)/rA:49nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15;s16;s17s18;d9;s9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;.866,6.5104,0;.866,14.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,13.5104,0;0,4.0104,0;.866,8.5104,0;.866,12.5104,0;.866,9.5104,0;.866,11.5104,0;.866,10.5104,0;1.7321,15.0104,0;0,15.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.366,7.5104,0;1.366,7.5104,0;1.366,13.5104,0;.366,13.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,12.5104,0;.366,12.5104,0;.366,9.5104,0;1.366,9.5104,0;1.366,11.5104,0;.366,11.5104,0;.366,10.5104,0;1.366,10.5104,0;0,15.5104,0;

Duplicates ChEBI186915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186915.sdf

Formula	C₁₉H₂₈O₂
MW	288.43
InChIKey	PTHXJDIHJNGHDK-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	12
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	5.02
logP	5.3808
PSA	37.3
MR	90.3898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.0686
PM7_Total_Energy_ev	-3303.34199
PM7_Electronic_Energy_ev	-24225.24574
PM7_Dipole_Debye	1.95982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.243
PM7_COSMO_Area_square_ang	369.77
PM7_COSMO_Volue_cubic_ang	411.12
PM7_Electron_Affinity_ev	-0.243
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	9.729
PM7_Global_Hardness_ev	4.8645
PM7_Global_Softness_ev	0.20557097337855895
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.216125
PM7_Electrophilicity_ev	2.1953193802035154
OPENEYE_Name	(~{E})-13-phenyltridec-9-enoic acid
SMILES	c1ccc(cc1)CCCC=CCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCC/C=C/CCCc1ccccc1
InChI	1/C19H28O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h3,5,9,11-12,15-16H,1-2,4,6-8,10,13-14,17H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H28O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h3,5,9,11-12,15-16H,1-2,4,6-8,10,13-14,17H2,(H,20,21)/b5-3+
AuxInfo	1/1/N:12,15,8,17,7,19,11,18,1,14,2,3,16,10,4,5,13,6,9,20,21/E:(11,12)(15,16)(20,21)/F:12,15,8,17,7,19,11,18,1,14,2,3,16,10,4,5,13,6,9,21,20/E:(11,12)(15,16)/rA:49nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15;s16;s17s18;d9;s9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;.866,6.5104,0;.866,14.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,13.5104,0;0,4.0104,0;.866,8.5104,0;.866,12.5104,0;.866,9.5104,0;.866,11.5104,0;.866,10.5104,0;1.7321,15.0104,0;0,15.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.366,7.5104,0;1.366,7.5104,0;1.366,13.5104,0;.366,13.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,12.5104,0;.366,12.5104,0;.366,9.5104,0;1.366,9.5104,0;1.366,11.5104,0;.366,11.5104,0;.366,10.5104,0;1.366,10.5104,0;0,15.5104,0;
Duplicates	ChEBI186915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186915.sdf