CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186607 (101118)

Formula C₁₇H₂₄O₂

MW 260.38

InChIKey LLUBVBHPXYZHLV-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 4.03

logP 4.6006

PSA 37.3

MR 80.7758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.38836

PM7_Total_Energy_ev -3003.44435

PM7_Electronic_Energy_ev -20150.91465

PM7_Dipole_Debye 1.76278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 343.85

PM7_COSMO_Volue_cubic_ang 364.78

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 2.2053561615747386

OPENEYE_Name (~{E})-11-phenylundec-7-enoic acid

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

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

InChI 1/C17H24O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H24O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15H2,(H,18,19)/b3-1+

AuxInfo 1/1/N:8,12,7,15,11,17,1,14,2,3,16,10,4,5,13,6,9,18,19/E:(9,10)(13,14)(18,19)/F:8,12,7,15,11,17,1,14,2,3,16,10,4,5,13,6,9,19,18/E:(9,10)(13,14)/rA:43nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15s16;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;s19;/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;.866,12.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,11.5104,0;0,4.0104,0;.866,8.5104,0;.866,10.5104,0;.866,9.5104,0;1.7321,13.0104,0;0,13.0104,0;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;1.366,11.5104,0;.366,11.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,10.5104,0;.366,10.5104,0;.366,9.5104,0;1.366,9.5104,0;0,13.5104,0;

Duplicates ChEBI186607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186607.sdf

Formula	C₁₇H₂₄O₂
MW	260.38
InChIKey	LLUBVBHPXYZHLV-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	4.03
logP	4.6006
PSA	37.3
MR	80.7758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.38836
PM7_Total_Energy_ev	-3003.44435
PM7_Electronic_Energy_ev	-20150.91465
PM7_Dipole_Debye	1.76278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	343.85
PM7_COSMO_Volue_cubic_ang	364.78
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	2.2053561615747386
OPENEYE_Name	(~{E})-11-phenylundec-7-enoic acid
SMILES	c1ccc(cc1)CCCC=CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCC/C=C/CCCc1ccccc1
InChI	1/C17H24O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H24O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15H2,(H,18,19)/b3-1+
AuxInfo	1/1/N:8,12,7,15,11,17,1,14,2,3,16,10,4,5,13,6,9,18,19/E:(9,10)(13,14)(18,19)/F:8,12,7,15,11,17,1,14,2,3,16,10,4,5,13,6,9,19,18/E:(9,10)(13,14)/rA:43nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s6;s7;s8;s9;s10s11;s12;s13;s15s16;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;s19;/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;.866,12.5104,0;0,3.0104,0;0,5.0104,0;.866,7.5104,0;.866,11.5104,0;0,4.0104,0;.866,8.5104,0;.866,10.5104,0;.866,9.5104,0;1.7321,13.0104,0;0,13.0104,0;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;1.366,11.5104,0;.366,11.5104,0;-.5,4.0104,0;.5,4.0104,0;.366,8.5104,0;1.366,8.5104,0;1.366,10.5104,0;.366,10.5104,0;.366,9.5104,0;1.366,9.5104,0;0,13.5104,0;
Duplicates	ChEBI186607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186607.sdf