CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190187 (104278)

Formula C₂₂H₂₈O₃

MW 340.46

InChIKey KEUFXCOYUXJBSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 17

Chiral_Centers 0

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 5.65

logP 5.9439

PSA 50.44

MR 107.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.17199

PM7_Total_Energy_ev -3964.46066

PM7_Electronic_Energy_ev -26951.81553

PM7_Dipole_Debye 4.56759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 445.36

PM7_COSMO_Volue_cubic_ang 464.3

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 3.3186752349176087

OPENEYE_Name 6-[(1~{E},3~{E},11~{E},13~{E},15~{E})-heptadeca-1,3,11,13,15-pentaenyl]-4-hydroxy-pyran-2-one

SMILES c1c(cc(oc1=O)C=CC=CCCCCCCC=CC=CC=CC)O

Canonical_SMILES C/C=C/C=C/C=C/CCCCCC/C=C/C=C/c1cc(O)cc(=O)o1

InChI 1/C22H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h2-7,14-19,23H,8-13H2,1H3

InChI_3D 1S/C22H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h2-7,14-19,23H,8-13H2,1H3/b3-2+,5-4+,7-6+,15-14+,17-16+

AuxInfo 1/0/N:16,13,11,8,9,12,15,18,20,22,21,19,17,14,10,7,6,2,1,3,4,5,25,23,24/rA:53nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;w8;s7;s8;s9;w11;w10;w12;s13;s14;s15;s17;s18;s19;s20s21;d5;s4s5;s3;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;11.2775,7.472,0;10.4129,7.9746,0;2.6054,3.4976,0;11.2745,6.472,0;9.5454,7.4771,0;12.1391,5.9695,0;2.6084,4.4976,0;8.6809,7.9797,0;12.1361,4.9695,0;3.4759,4.995,0;7.8134,7.4822,0;4.3434,5.4925,0;6.9459,6.9848,0;5.2109,5.9899,0;6.0784,6.4873,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;11.7112,7.7207,0;10.4144,8.4746,0;3.0377,3.2463,0;10.8408,6.2233,0;9.5439,6.9771,0;12.5728,6.2182,0;2.1761,4.7489,0;8.6823,8.4797,0;11.6361,4.9709,0;12.6361,4.968,0;12.1346,4.4695,0;3.2272,5.4288,0;3.7246,4.5613,0;8.0621,7.0485,0;7.5647,7.916,0;4.0947,5.9262,0;4.5921,5.0587,0;7.1946,6.551,0;6.6972,7.4185,0;4.9622,6.4237,0;5.4596,5.5562,0;6.3271,6.0536,0;5.8297,6.9211,0;.433,-1.25,0;

Duplicates ChEBI190187

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190187.sdf

Formula	C₂₂H₂₈O₃
MW	340.46
InChIKey	KEUFXCOYUXJBSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	17
Chiral_Centers	0
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	5.65
logP	5.9439
PSA	50.44
MR	107.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.17199
PM7_Total_Energy_ev	-3964.46066
PM7_Electronic_Energy_ev	-26951.81553
PM7_Dipole_Debye	4.56759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	445.36
PM7_COSMO_Volue_cubic_ang	464.3
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	3.3186752349176087
OPENEYE_Name	6-[(1~{E},3~{E},11~{E},13~{E},15~{E})-heptadeca-1,3,11,13,15-pentaenyl]-4-hydroxy-pyran-2-one
SMILES	c1c(cc(oc1=O)C=CC=CCCCCCCC=CC=CC=CC)O
Canonical_SMILES	C/C=C/C=C/C=C/CCCCCC/C=C/C=C/c1cc(O)cc(=O)o1
InChI	1/C22H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h2-7,14-19,23H,8-13H2,1H3
InChI_3D	1S/C22H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h2-7,14-19,23H,8-13H2,1H3/b3-2+,5-4+,7-6+,15-14+,17-16+
AuxInfo	1/0/N:16,13,11,8,9,12,15,18,20,22,21,19,17,14,10,7,6,2,1,3,4,5,25,23,24/rA:53nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;w8;s7;s8;s9;w11;w10;w12;s13;s14;s15;s17;s18;s19;s20s21;d5;s4s5;s3;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;11.2775,7.472,0;10.4129,7.9746,0;2.6054,3.4976,0;11.2745,6.472,0;9.5454,7.4771,0;12.1391,5.9695,0;2.6084,4.4976,0;8.6809,7.9797,0;12.1361,4.9695,0;3.4759,4.995,0;7.8134,7.4822,0;4.3434,5.4925,0;6.9459,6.9848,0;5.2109,5.9899,0;6.0784,6.4873,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;11.7112,7.7207,0;10.4144,8.4746,0;3.0377,3.2463,0;10.8408,6.2233,0;9.5439,6.9771,0;12.5728,6.2182,0;2.1761,4.7489,0;8.6823,8.4797,0;11.6361,4.9709,0;12.6361,4.968,0;12.1346,4.4695,0;3.2272,5.4288,0;3.7246,4.5613,0;8.0621,7.0485,0;7.5647,7.916,0;4.0947,5.9262,0;4.5921,5.0587,0;7.1946,6.551,0;6.6972,7.4185,0;4.9622,6.4237,0;5.4596,5.5562,0;6.3271,6.0536,0;5.8297,6.9211,0;.433,-1.25,0;
Duplicates	ChEBI190187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190187.sdf