CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187025 (101484)

Formula C₂₅H₄₀O₂

MW 372.59

InChIKey FFXFMWOKFMTJFQ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 19

Unbranched_Chain 18

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 7.98

logP 7.7214

PSA 37.3

MR 119.232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.16491

PM7_Total_Energy_ev -4203.07752

PM7_Electronic_Energy_ev -37283.2527

PM7_Dipole_Debye 1.95837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 442.09

PM7_COSMO_Volue_cubic_ang 554.23

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 9.729

PM7_Global_Hardness_ev 4.8645

PM7_Global_Softness_ev 0.20557097337855895

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.216125

PM7_Electrophilicity_ev 2.1471343663274745

OPENEYE_Name (~{E})-19-phenylnonadec-15-enoic acid

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

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

InChI 1/C25H40O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h9,11,15,17-18,21-22H,1-8,10,12-14,16,19-20,23H2,(H,26,27)/f/h26H

InChI_3D 1S/C25H40O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h9,11,15,17-18,21-22H,1-8,10,12-14,16,19-20,23H2,(H,26,27)/b11-9+

AuxInfo 1/1/N:19,21,17,23,15,25,12,24,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,26,27/E:(17,18)(21,22)(26,27)/F:19,21,17,23,15,25,12,24,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,27,26/E:(17,18)(21,22)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/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;.866,20.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,19.5104,0;0,4.0104,0;.866,8.5104,0;.866,18.5104,0;.866,9.5104,0;.866,17.5104,0;.866,10.5104,0;.866,16.5104,0;.866,11.5104,0;.866,15.5104,0;.866,12.5104,0;.866,14.5104,0;.866,13.5104,0;1.7321,21.0104,0;0,21.0104,0;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;1.366,19.5104,0;.366,19.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,18.5104,0;.366,18.5104,0;.366,9.5104,0;1.366,9.5104,0;1.366,17.5104,0;.366,17.5104,0;.366,10.5104,0;1.366,10.5104,0;1.366,16.5104,0;.366,16.5104,0;.366,11.5104,0;1.366,11.5104,0;1.366,15.5104,0;.366,15.5104,0;.366,12.5104,0;1.366,12.5104,0;1.366,14.5104,0;.366,14.5104,0;.366,13.5104,0;1.366,13.5104,0;0,21.5104,0;

Duplicates ChEBI187025

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187025.sdf

Formula	C₂₅H₄₀O₂
MW	372.59
InChIKey	FFXFMWOKFMTJFQ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	19
Unbranched_Chain	18
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	7.98
logP	7.7214
PSA	37.3
MR	119.232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.16491
PM7_Total_Energy_ev	-4203.07752
PM7_Electronic_Energy_ev	-37283.2527
PM7_Dipole_Debye	1.95837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	442.09
PM7_COSMO_Volue_cubic_ang	554.23
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	9.729
PM7_Global_Hardness_ev	4.8645
PM7_Global_Softness_ev	0.20557097337855895
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.216125
PM7_Electrophilicity_ev	2.1471343663274745
OPENEYE_Name	(~{E})-19-phenylnonadec-15-enoic acid
SMILES	c1ccc(cc1)CCCC=CCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCCC/C=C/CCCc1ccccc1
InChI	1/C25H40O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h9,11,15,17-18,21-22H,1-8,10,12-14,16,19-20,23H2,(H,26,27)/f/h26H
InChI_3D	1S/C25H40O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h9,11,15,17-18,21-22H,1-8,10,12-14,16,19-20,23H2,(H,26,27)/b11-9+
AuxInfo	1/1/N:19,21,17,23,15,25,12,24,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,26,27/E:(17,18)(21,22)(26,27)/F:19,21,17,23,15,25,12,24,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,27,26/E:(17,18)(21,22)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/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;.866,20.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,19.5104,0;0,4.0104,0;.866,8.5104,0;.866,18.5104,0;.866,9.5104,0;.866,17.5104,0;.866,10.5104,0;.866,16.5104,0;.866,11.5104,0;.866,15.5104,0;.866,12.5104,0;.866,14.5104,0;.866,13.5104,0;1.7321,21.0104,0;0,21.0104,0;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;1.366,19.5104,0;.366,19.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,18.5104,0;.366,18.5104,0;.366,9.5104,0;1.366,9.5104,0;1.366,17.5104,0;.366,17.5104,0;.366,10.5104,0;1.366,10.5104,0;1.366,16.5104,0;.366,16.5104,0;.366,11.5104,0;1.366,11.5104,0;1.366,15.5104,0;.366,15.5104,0;.366,12.5104,0;1.366,12.5104,0;1.366,14.5104,0;.366,14.5104,0;.366,13.5104,0;1.366,13.5104,0;0,21.5104,0;
Duplicates	ChEBI187025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187025.sdf