CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182119_s0 (97378)

Formula C₂₂H₃₀O₅

MW 374.48

InChIKey LQMRAHHWCLZHQD-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.064

PSA 94.83

MR 108.299

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.96466

PM7_Total_Energy_ev -4584.52601

PM7_Electronic_Energy_ev -39577.87816

PM7_Dipole_Debye 3.57519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 392.68

PM7_COSMO_Volue_cubic_ang 488.61

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.544778819092649

OPENEYE_Name 4-hydroxy-3-[(~{E},3~{R})-7-hydroxy-3,7-dimethyl-4-oxo-oct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid

SMILES c1c(cc(c(c1CC=C(C)C)O)CCC(C(=O)C=CC(C)(C)O)C)C(=O)O

Canonical_SMILES CC(=CCc1cc(cc(c1O)CC[C@H](C(=O)/C=C/C(O)(C)C)C)C(=O)O)C

InChI 1/C22H30O5/c1-14(2)6-8-16-12-18(21(25)26)13-17(20(16)24)9-7-15(3)19(23)10-11-22(4,5)27/h6,10-13,15,24,27H,7-9H2,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H30O5/c1-14(2)6-8-16-12-18(21(25)26)13-17(20(16)24)9-7-15(3)19(23)10-11-22(4,5)27/h6,10-13,15,24,27H,7-9H2,1-5H3,(H,25,26)/b11-10+/t15-/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,9,20,18,19,7,8,1,2,11,21,4,5,3,12,6,10,22,24,25,23,26,27/E:(1,2)(4,5)(25,26)/F:13,14,15,16,17,9,20,18,19,7,8,1,2,11,21,4,5,3,12,6,10,22,24,25,26,23,27/E:(1,2)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;w7;;s3;d9;s7;s11;s11;;;;s4s9;s5;s19;s12s15s20;s8s16s17;d10;d12;s6;s10;s22;s1;s2;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.202,2.9899,0;6.0695,3.4874,0;-2.6025,2.4976,0;0,-1,0;-3.467,1.995,0;4.3375,3.4925,0;-4.3345,2.4925,0;-3.4641,.995,0;3.9674,2.1275,0;6.4315,2.1203,0;7.4366,3.8494,0;-1.735,2.0001,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;6.9341,2.9848,0;-.866,-1.5,0;4.3404,4.4925,0;0,3.0104,0;.866,-1.5,0;7.7986,2.4823,0;-1.3001,.2469,0;1.3001,.2469,0;5.2006,2.4899,0;6.071,3.9874,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;4.4012,2.3763,0;3.5337,1.8788,0;4.2162,1.6938,0;5.9992,2.3715,0;6.8638,1.869,0;6.1802,1.688,0;7.8689,3.5981,0;7.0044,4.1006,0;7.6879,4.2816,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2213,3.4288,0;-.433,3.2604,0;.866,-2,0;7.7971,1.9823,0;

Duplicates ChEBI182119_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182119_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182119_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182119_s0.sdf

Formula	C₂₂H₃₀O₅
MW	374.48
InChIKey	LQMRAHHWCLZHQD-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.064
PSA	94.83
MR	108.299
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.96466
PM7_Total_Energy_ev	-4584.52601
PM7_Electronic_Energy_ev	-39577.87816
PM7_Dipole_Debye	3.57519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	392.68
PM7_COSMO_Volue_cubic_ang	488.61
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.544778819092649
OPENEYE_Name	4-hydroxy-3-[(~{E},3~{R})-7-hydroxy-3,7-dimethyl-4-oxo-oct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid
SMILES	c1c(cc(c(c1CC=C(C)C)O)CCC(C(=O)C=CC(C)(C)O)C)C(=O)O
Canonical_SMILES	CC(=CCc1cc(cc(c1O)CC[C@H](C(=O)/C=C/C(O)(C)C)C)C(=O)O)C
InChI	1/C22H30O5/c1-14(2)6-8-16-12-18(21(25)26)13-17(20(16)24)9-7-15(3)19(23)10-11-22(4,5)27/h6,10-13,15,24,27H,7-9H2,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O5/c1-14(2)6-8-16-12-18(21(25)26)13-17(20(16)24)9-7-15(3)19(23)10-11-22(4,5)27/h6,10-13,15,24,27H,7-9H2,1-5H3,(H,25,26)/b11-10+/t15-/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,9,20,18,19,7,8,1,2,11,21,4,5,3,12,6,10,22,24,25,23,26,27/E:(1,2)(4,5)(25,26)/F:13,14,15,16,17,9,20,18,19,7,8,1,2,11,21,4,5,3,12,6,10,22,24,25,26,23,27/E:(1,2)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;w7;;s3;d9;s7;s11;s11;;;;s4s9;s5;s19;s12s15s20;s8s16s17;d10;d12;s6;s10;s22;s1;s2;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.202,2.9899,0;6.0695,3.4874,0;-2.6025,2.4976,0;0,-1,0;-3.467,1.995,0;4.3375,3.4925,0;-4.3345,2.4925,0;-3.4641,.995,0;3.9674,2.1275,0;6.4315,2.1203,0;7.4366,3.8494,0;-1.735,2.0001,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;6.9341,2.9848,0;-.866,-1.5,0;4.3404,4.4925,0;0,3.0104,0;.866,-1.5,0;7.7986,2.4823,0;-1.3001,.2469,0;1.3001,.2469,0;5.2006,2.4899,0;6.071,3.9874,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;4.4012,2.3763,0;3.5337,1.8788,0;4.2162,1.6938,0;5.9992,2.3715,0;6.8638,1.869,0;6.1802,1.688,0;7.8689,3.5981,0;7.0044,4.1006,0;7.6879,4.2816,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2213,3.4288,0;-.433,3.2604,0;.866,-2,0;7.7971,1.9823,0;
Duplicates	ChEBI182119_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182119_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182119_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182119_s0.sdf