CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181303_s0 (96908)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey LSQRGMPMJOCLHX-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 5.0229

PSA 77.76

MR 107.428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.2727

PM7_Total_Energy_ev -4288.81102

PM7_Electronic_Energy_ev -37174.37897

PM7_Dipole_Debye 2.39105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 365.58

PM7_COSMO_Volue_cubic_ang 489.11

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.818005305352511

OPENEYE_Name 4-hydroxy-3-[(2~{E},4~{S},6~{E})-4-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl]benzoic acid

SMILES c1cc(c(cc1C(=O)O)CC=C(C)C(CC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CC[C@@H](/C(=C/Cc1cc(ccc1O)C(=O)O)/C)O)/CCC=C(C)C

InChI 1/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/b16-8+,17-9+/t20-/m0/s1

AuxInfo 1/1/N:15,16,17,14,19,8,21,9,7,18,1,20,2,3,12,13,11,5,4,22,6,10,26,24,23,25/E:(1,2)(25,26)/F:15,16,17,14,19,8,21,9,7,18,1,20,2,3,12,13,11,5,4,22,6,10,26,24,25,23/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s4;w7;d8;w9;s11;s12;s12;s13;s5s7;s8;s9;s13s19;s11s20;d10;s6;s10;s22;s1;s2;s3;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;8.675,5.9797,0;6.0695,3.4874,0;0,-1,0;3.467,1.995,0;8.6779,6.9797,0;6.0725,4.4874,0;3.4641,.995,0;9.5454,7.4771,0;7.8134,7.4822,0;5.2079,4.9899,0;1.735,2.0001,0;7.8075,5.4822,0;5.202,2.9899,0;6.94,4.9848,0;4.3345,2.4925,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;4.832,1.625,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;9.1072,5.7284,0;6.5018,3.2361,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;9.7941,7.0434,0;9.2967,7.9109,0;9.9792,7.7258,0;8.0647,7.9145,0;7.5621,7.05,0;7.3811,7.7335,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5588,5.916,0;8.0562,5.0485,0;4.9533,3.4237,0;5.4508,2.5562,0;7.1887,4.5511,0;6.6913,5.4185,0;4.0858,2.9262,0;-.433,3.2604,0;-.866,-2,0;5.332,1.6235,0;

Duplicates ChEBI181303_s0;ChEBI182867_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181303_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181303_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181303_s0.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	LSQRGMPMJOCLHX-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	5.0229
PSA	77.76
MR	107.428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.2727
PM7_Total_Energy_ev	-4288.81102
PM7_Electronic_Energy_ev	-37174.37897
PM7_Dipole_Debye	2.39105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	365.58
PM7_COSMO_Volue_cubic_ang	489.11
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.818005305352511
OPENEYE_Name	4-hydroxy-3-[(2~{E},4~{S},6~{E})-4-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl]benzoic acid
SMILES	c1cc(c(cc1C(=O)O)CC=C(C)C(CC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CC[C@@H](/C(=C/Cc1cc(ccc1O)C(=O)O)/C)O)/CCC=C(C)C
InChI	1/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/b16-8+,17-9+/t20-/m0/s1
AuxInfo	1/1/N:15,16,17,14,19,8,21,9,7,18,1,20,2,3,12,13,11,5,4,22,6,10,26,24,23,25/E:(1,2)(25,26)/F:15,16,17,14,19,8,21,9,7,18,1,20,2,3,12,13,11,5,4,22,6,10,26,24,25,23/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s4;w7;d8;w9;s11;s12;s12;s13;s5s7;s8;s9;s13s19;s11s20;d10;s6;s10;s22;s1;s2;s3;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;8.675,5.9797,0;6.0695,3.4874,0;0,-1,0;3.467,1.995,0;8.6779,6.9797,0;6.0725,4.4874,0;3.4641,.995,0;9.5454,7.4771,0;7.8134,7.4822,0;5.2079,4.9899,0;1.735,2.0001,0;7.8075,5.4822,0;5.202,2.9899,0;6.94,4.9848,0;4.3345,2.4925,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;4.832,1.625,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;9.1072,5.7284,0;6.5018,3.2361,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;9.7941,7.0434,0;9.2967,7.9109,0;9.9792,7.7258,0;8.0647,7.9145,0;7.5621,7.05,0;7.3811,7.7335,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5588,5.916,0;8.0562,5.0485,0;4.9533,3.4237,0;5.4508,2.5562,0;7.1887,4.5511,0;6.6913,5.4185,0;4.0858,2.9262,0;-.433,3.2604,0;-.866,-2,0;5.332,1.6235,0;
Duplicates	ChEBI181303_s0;ChEBI182867_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181303_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181303_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181303_s0.sdf