CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193276 (106641)

Formula C₂₃H₃₆O₂

MW 344.54

InChIKey JHYURXORMRRZBX-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 16

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 6.99

logP 6.9412

PSA 37.3

MR 109.618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.71248

PM7_Total_Energy_ev -3903.04614

PM7_Electronic_Energy_ev -34727.58576

PM7_Dipole_Debye 2.29409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 387.38

PM7_COSMO_Volue_cubic_ang 508.4

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 9.711

PM7_Global_Hardness_ev 4.8555

PM7_Global_Softness_ev 0.20595201318092884

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -1.213875

PM7_Electrophilicity_ev 2.128582252085264

OPENEYE_Name (~{E})-17-phenylheptadec-13-enoic acid

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

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

InChI 1/C23H36O2/c24-23(25)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h7,9,13,15-16,19-20H,1-6,8,10-12,14,17-18,21H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H36O2/c24-23(25)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h7,9,13,15-16,19-20H,1-6,8,10-12,14,17-18,21H2,(H,24,25)/b9-7+

AuxInfo 1/1/N:17,19,15,21,12,23,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,24,25/E:(15,16)(19,20)(24,25)/F:17,19,15,21,12,23,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,25,24/E:(15,16)(19,20)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s22;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;s25;/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;.866,18.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,17.5104,0;0,4.0104,0;.866,8.5104,0;.866,16.5104,0;.866,9.5104,0;.866,15.5104,0;.866,10.5104,0;.866,14.5104,0;.866,11.5104,0;.866,13.5104,0;.866,12.5104,0;1.7321,19.0104,0;0,19.0104,0;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;1.366,17.5104,0;.366,17.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,16.5104,0;.366,16.5104,0;.366,9.5104,0;1.366,9.5104,0;1.366,15.5104,0;.366,15.5104,0;.366,10.5104,0;1.366,10.5104,0;1.366,14.5104,0;.366,14.5104,0;.366,11.5104,0;1.366,11.5104,0;1.366,13.5104,0;.366,13.5104,0;.366,12.5104,0;1.366,12.5104,0;0,19.5104,0;

Duplicates ChEBI193276

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193276.sdf

Formula	C₂₃H₃₆O₂
MW	344.54
InChIKey	JHYURXORMRRZBX-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	16
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	6.99
logP	6.9412
PSA	37.3
MR	109.618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.71248
PM7_Total_Energy_ev	-3903.04614
PM7_Electronic_Energy_ev	-34727.58576
PM7_Dipole_Debye	2.29409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	387.38
PM7_COSMO_Volue_cubic_ang	508.4
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	9.711
PM7_Global_Hardness_ev	4.8555
PM7_Global_Softness_ev	0.20595201318092884
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-1.213875
PM7_Electrophilicity_ev	2.128582252085264
OPENEYE_Name	(~{E})-17-phenylheptadec-13-enoic acid
SMILES	c1ccc(cc1)CCCC=CCCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCC/C=C/CCCc1ccccc1
InChI	1/C23H36O2/c24-23(25)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h7,9,13,15-16,19-20H,1-6,8,10-12,14,17-18,21H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H36O2/c24-23(25)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h7,9,13,15-16,19-20H,1-6,8,10-12,14,17-18,21H2,(H,24,25)/b9-7+
AuxInfo	1/1/N:17,19,15,21,12,23,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,24,25/E:(15,16)(19,20)(24,25)/F:17,19,15,21,12,23,8,22,7,20,11,18,1,14,2,3,16,10,4,5,13,6,9,25,24/E:(15,16)(19,20)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s22;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;s25;/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;.866,18.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,17.5104,0;0,4.0104,0;.866,8.5104,0;.866,16.5104,0;.866,9.5104,0;.866,15.5104,0;.866,10.5104,0;.866,14.5104,0;.866,11.5104,0;.866,13.5104,0;.866,12.5104,0;1.7321,19.0104,0;0,19.0104,0;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;1.366,17.5104,0;.366,17.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,16.5104,0;.366,16.5104,0;.366,9.5104,0;1.366,9.5104,0;1.366,15.5104,0;.366,15.5104,0;.366,10.5104,0;1.366,10.5104,0;1.366,14.5104,0;.366,14.5104,0;.366,11.5104,0;1.366,11.5104,0;1.366,13.5104,0;.366,13.5104,0;.366,12.5104,0;1.366,12.5104,0;0,19.5104,0;
Duplicates	ChEBI193276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193276.sdf