CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189995 (104104)

Formula C₂₂H₃₀O₅

MW 374.48

InChIKey AVUYLHQSIMTBCQ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.7053

PSA 97.99

MR 105.708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.25367

PM7_Total_Energy_ev -4583.96361

PM7_Electronic_Energy_ev -39470.40986

PM7_Dipole_Debye 5.92789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.276

PM7_COSMO_Area_square_ang 384.12

PM7_COSMO_Volue_cubic_ang 490.49

PM7_Electron_Affinity_ev -0.276

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.69

PM7_Global_Hardness_ev 4.845

PM7_Global_Softness_ev 0.20639834881320948

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.21125

PM7_Electrophilicity_ev 2.1543613003095974

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenyl-but-1-enyl]cyclopentyl]hept-5-enoic acid

SMILES c1ccc(cc1)CC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)O)O

Canonical_SMILES OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](Cc1ccccc1)O)O

InChI 1/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,20+,21-/m1/s1

AuxInfo 1/1/N:10,19,1,2,3,9,21,4,5,18,20,8,7,17,12,6,22,14,13,16,15,11,27,26,25,23,24/E:(4,5)(8,9)(26,27)/F:10,19,1,2,3,9,21,4,5,18,20,8,7,17,12,6,22,14,13,16,15,11,27,26,25,24,23/E:(4,5)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s7;s13;s12s13;s12s14;s6;s9s14;s10;s11;s19s20;s8s17;d11;s11;s15;s16;s22;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,5.0104,0;1.9585,7.3881,0;2.7021,8.0568,0;6.5055,6.8183,0;-2.2696,8.073,0;-.866,7.2604,0;-.6563,8.2396,0;-1.8621,7.1549,0;-1.5229,8.7386,0;0,3.0104,0;1.0077,7.6978,0;3.653,7.7472,0;5.5547,7.1279,0;4.6038,7.4375,0;0,4.0104,0;7.2491,7.4869,0;6.7128,5.84,0;-3.5267,6.615,0;-.4931,10.1535,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;.433,5.2604,0;2.0622,6.899,0;2.5985,8.5459,0;-2.562,8.4786,0;-2.7032,7.8241,0;-.3688,7.2078,0;-.4531,8.6964,0;-1.7581,6.6659,0;-1.8935,9.0743,0;-.5,3.0104,0;.5,3.0104,0;1.1625,8.1732,0;.8529,7.2223,0;3.4981,7.2717,0;3.8078,8.2226,0;5.7095,7.6033,0;5.3999,6.6525,0;4.449,6.9621,0;4.7586,7.913,0;-.5,4.0104,0;7.1883,5.6852,0;-3.6309,6.126,0;-.696,10.6104,0;1.25,4.4434,0;

Duplicates ChEBI189995

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189995.sdf

Formula	C₂₂H₃₀O₅
MW	374.48
InChIKey	AVUYLHQSIMTBCQ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.7053
PSA	97.99
MR	105.708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.25367
PM7_Total_Energy_ev	-4583.96361
PM7_Electronic_Energy_ev	-39470.40986
PM7_Dipole_Debye	5.92789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.276
PM7_COSMO_Area_square_ang	384.12
PM7_COSMO_Volue_cubic_ang	490.49
PM7_Electron_Affinity_ev	-0.276
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.69
PM7_Global_Hardness_ev	4.845
PM7_Global_Softness_ev	0.20639834881320948
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.21125
PM7_Electrophilicity_ev	2.1543613003095974
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenyl-but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	c1ccc(cc1)CC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](Cc1ccccc1)O)O
InChI	1/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,20+,21-/m1/s1
AuxInfo	1/1/N:10,19,1,2,3,9,21,4,5,18,20,8,7,17,12,6,22,14,13,16,15,11,27,26,25,23,24/E:(4,5)(8,9)(26,27)/F:10,19,1,2,3,9,21,4,5,18,20,8,7,17,12,6,22,14,13,16,15,11,27,26,25,24,23/E:(4,5)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s7;s13;s12s13;s12s14;s6;s9s14;s10;s11;s19s20;s8s17;d11;s11;s15;s16;s22;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,5.0104,0;1.9585,7.3881,0;2.7021,8.0568,0;6.5055,6.8183,0;-2.2696,8.073,0;-.866,7.2604,0;-.6563,8.2396,0;-1.8621,7.1549,0;-1.5229,8.7386,0;0,3.0104,0;1.0077,7.6978,0;3.653,7.7472,0;5.5547,7.1279,0;4.6038,7.4375,0;0,4.0104,0;7.2491,7.4869,0;6.7128,5.84,0;-3.5267,6.615,0;-.4931,10.1535,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;.433,5.2604,0;2.0622,6.899,0;2.5985,8.5459,0;-2.562,8.4786,0;-2.7032,7.8241,0;-.3688,7.2078,0;-.4531,8.6964,0;-1.7581,6.6659,0;-1.8935,9.0743,0;-.5,3.0104,0;.5,3.0104,0;1.1625,8.1732,0;.8529,7.2223,0;3.4981,7.2717,0;3.8078,8.2226,0;5.7095,7.6033,0;5.3999,6.6525,0;4.449,6.9621,0;4.7586,7.913,0;-.5,4.0104,0;7.1883,5.6852,0;-3.6309,6.126,0;-.696,10.6104,0;1.25,4.4434,0;
Duplicates	ChEBI189995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189995.sdf