CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15654 (5060)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey ZFVKKBAQVWQQHP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.2209

PSA 49.83

MR 88.4348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.97866

PM7_Total_Energy_ev -3501.2613

PM7_Electronic_Energy_ev -24001.36498

PM7_Dipole_Debye 3.08799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 396.05

PM7_COSMO_Volue_cubic_ang 413.05

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 2.0475407432281174

OPENEYE_Name (~{Z},11~{Z})-11-[(3~{S})-3-pentyloxiran-2-ylidene]undec-9-enoic acid

SMILES C1(=CC=CCCCCCCCC(=O)O)C(O1)CCCCC

Canonical_SMILES CCCCC[C@@H]1O/C/1=CC=C/CCCCCCCC(=O)O

InChI 1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1

AuxInfo 1/1/N:7,11,15,12,16,8,18,4,17,14,3,13,10,2,9,6,1,5,19,21,20/E:(19,20)/F:7,11,15,12,16,8,18,4,17,14,3,13,10,2,9,6,1,5,21,19,20/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;w3;;s1;;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;d5;s1s6;s5;s2;s3;s4;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.8658,-.5005,0;-.8652,-1.5005,0;-1.731,-2.0009,0;-1.7266,-10.0009,0;1,0,0;5.6997,1.7067,0;-1.7304,-3.0009,0;-1.7272,-9.0009,0;1.9399,.3413,0;4.7598,1.3654,0;-1.7299,-4.0009,0;-1.7277,-8.0009,0;2.8799,.6827,0;3.8198,1.024,0;-1.7293,-5.0009,0;-1.7283,-7.0009,0;-1.7288,-6.0009,0;-2.5924,-10.5014,0;.5,.8682,0;-.8603,-10.5005,0;-1.2989,-.2507,0;-.4321,-1.7502,0;-2.1641,-1.7512,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-1.2304,-3.0007,0;-2.2304,-3.0012,0;-2.2272,-9.0012,0;-1.2272,-9.0007,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-1.2299,-4.0007,0;-2.2299,-4.0012,0;-2.2277,-8.0012,0;-1.2277,-8.0007,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-1.2293,-5.0007,0;-2.2293,-5.0012,0;-2.2283,-7.0012,0;-1.2283,-7.0007,0;-1.2288,-6.0007,0;-2.2288,-6.0012,0;-.8601,-11.0005,0;

Duplicates ChEBI15654;ChEBI19135

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15654.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	ZFVKKBAQVWQQHP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.2209
PSA	49.83
MR	88.4348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.97866
PM7_Total_Energy_ev	-3501.2613
PM7_Electronic_Energy_ev	-24001.36498
PM7_Dipole_Debye	3.08799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	396.05
PM7_COSMO_Volue_cubic_ang	413.05
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	2.0475407432281174
OPENEYE_Name	(~{Z},11~{Z})-11-[(3~{S})-3-pentyloxiran-2-ylidene]undec-9-enoic acid
SMILES	C1(=CC=CCCCCCCCC(=O)O)C(O1)CCCCC
Canonical_SMILES	CCCCC[C@@H]1O/C/1=CC=C/CCCCCCCC(=O)O
InChI	1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1
AuxInfo	1/1/N:7,11,15,12,16,8,18,4,17,14,3,13,10,2,9,6,1,5,19,21,20/E:(19,20)/F:7,11,15,12,16,8,18,4,17,14,3,13,10,2,9,6,1,5,21,19,20/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;w3;;s1;;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;d5;s1s6;s5;s2;s3;s4;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.8658,-.5005,0;-.8652,-1.5005,0;-1.731,-2.0009,0;-1.7266,-10.0009,0;1,0,0;5.6997,1.7067,0;-1.7304,-3.0009,0;-1.7272,-9.0009,0;1.9399,.3413,0;4.7598,1.3654,0;-1.7299,-4.0009,0;-1.7277,-8.0009,0;2.8799,.6827,0;3.8198,1.024,0;-1.7293,-5.0009,0;-1.7283,-7.0009,0;-1.7288,-6.0009,0;-2.5924,-10.5014,0;.5,.8682,0;-.8603,-10.5005,0;-1.2989,-.2507,0;-.4321,-1.7502,0;-2.1641,-1.7512,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-1.2304,-3.0007,0;-2.2304,-3.0012,0;-2.2272,-9.0012,0;-1.2272,-9.0007,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-1.2299,-4.0007,0;-2.2299,-4.0012,0;-2.2277,-8.0012,0;-1.2277,-8.0007,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-1.2293,-5.0007,0;-2.2293,-5.0012,0;-2.2283,-7.0012,0;-1.2283,-7.0007,0;-1.2288,-6.0007,0;-2.2288,-6.0012,0;-.8601,-11.0005,0;
Duplicates	ChEBI15654;ChEBI19135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15654.sdf