CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193308_s0 (106667)

Formula C₂₂H₄₀O₅

MW 384.55

InChIKey GBYMYPWDCSUFAK-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 6

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 3.5

logP 3.903

PSA 97.99

MR 110.537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.72206

PM7_Total_Energy_ev -4720.6356

PM7_Electronic_Energy_ev -42011.0593

PM7_Dipole_Debye 1.15515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 433.22

PM7_COSMO_Volue_cubic_ang 538.3

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 10.342

PM7_Global_Hardness_ev 5.171

PM7_Global_Softness_ev 0.19338619222587508

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.29275

PM7_Electrophilicity_ev 1.8770872171726938

OPENEYE_Name 7-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S},5~{R})-3-hydroxy-5-methyl-non-1-enyl]cyclopentyl]heptanoic acid

SMILES C(=CC(CC(C)CCCC)O)C1C(C(CC1O)O)CCCCCCC(=O)O

Canonical_SMILES CCCC[C@H](C[C@@H](/C=C/[C@@H]1[C@H](O)C[C@H]([C@@H]1CCCCCCC(=O)O)O)O)C

InChI 1/C22H40O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h12-13,16-21,23-25H,3-11,14-15H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H40O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h12-13,16-21,23-25H,3-11,14-15H2,1-2H3,(H,26,27)/b13-12+/t16-,17-,18-,19+,20-,21-/m1/s1

AuxInfo 1/1/N:9,10,13,16,18,17,15,14,19,12,11,2,1,20,4,22,21,6,5,8,7,3,27,26,25,23,24/E:(26,27)/F:9,10,13,16,18,17,15,14,19,12,11,2,1,20,4,22,21,6,5,8,7,3,27,26,25,24,23/rA:67cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;;s3;s6;s9;s11;s12;s13;s14;s15s17;s16;;s2s20;s10s19s20;d3;s3;s7;s8;s21;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;s27;/rC:.9778,-.2094,0;1.2854,-1.1609,0;-.1981,-7.7083,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;8.1302,-2.6268,0;4.4283,-.8113,0;-.3018,-6.7136,0;-.82,-1.7406,0;7.1524,-2.4173,0;-.4054,-5.719,0;-.7164,-2.7352,0;6.1745,-2.2079,0;-.5091,-4.7244,0;-.6127,-3.7298,0;5.1967,-1.9985,0;3.2411,-1.5797,0;2.2632,-1.3703,0;4.2189,-1.7891,0;-1.0077,-8.2953,0;.7151,-8.1158,0;1.1882,2.4666,0;-2.9071,.2411,0;2.0538,-2.3482,0;1.313,.1617,0;.9503,-1.532,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;8.2349,-2.1378,0;8.0255,-3.1157,0;8.6191,-2.7315,0;3.9394,-.7066,0;4.9172,-.916,0;4.533,-.3224,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;7.0477,-2.9063,0;7.2571,-1.9284,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.2191,-2.6834,0;-1.2137,-2.787,0;6.0698,-2.6969,0;6.2792,-1.719,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.1154,-3.678,0;-1.11,-3.7816,0;5.092,-2.4875,0;5.3014,-1.5096,0;3.1364,-2.0687,0;3.3458,-1.0908,0;2.3679,-.8814,0;4.1142,-2.2781,0;.7669,-8.6131,0;1.6882,2.4661,0;-3.3114,.5353,0;1.5781,-2.5019,0;

Duplicates ChEBI193308_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193308_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193308_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193308_s0.sdf

Formula	C₂₂H₄₀O₅
MW	384.55
InChIKey	GBYMYPWDCSUFAK-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	6
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	3.5
logP	3.903
PSA	97.99
MR	110.537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.72206
PM7_Total_Energy_ev	-4720.6356
PM7_Electronic_Energy_ev	-42011.0593
PM7_Dipole_Debye	1.15515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	433.22
PM7_COSMO_Volue_cubic_ang	538.3
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	10.342
PM7_Global_Hardness_ev	5.171
PM7_Global_Softness_ev	0.19338619222587508
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.29275
PM7_Electrophilicity_ev	1.8770872171726938
OPENEYE_Name	7-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S},5~{R})-3-hydroxy-5-methyl-non-1-enyl]cyclopentyl]heptanoic acid
SMILES	C(=CC(CC(C)CCCC)O)C1C(C(CC1O)O)CCCCCCC(=O)O
Canonical_SMILES	CCCC[C@H](C[C@@H](/C=C/[C@@H]1[C@H](O)C[C@H]([C@@H]1CCCCCCC(=O)O)O)O)C
InChI	1/C22H40O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h12-13,16-21,23-25H,3-11,14-15H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H40O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h12-13,16-21,23-25H,3-11,14-15H2,1-2H3,(H,26,27)/b13-12+/t16-,17-,18-,19+,20-,21-/m1/s1
AuxInfo	1/1/N:9,10,13,16,18,17,15,14,19,12,11,2,1,20,4,22,21,6,5,8,7,3,27,26,25,23,24/E:(26,27)/F:9,10,13,16,18,17,15,14,19,12,11,2,1,20,4,22,21,6,5,8,7,3,27,26,25,24,23/rA:67cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;;s3;s6;s9;s11;s12;s13;s14;s15s17;s16;;s2s20;s10s19s20;d3;s3;s7;s8;s21;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;s27;/rC:.9778,-.2094,0;1.2854,-1.1609,0;-.1981,-7.7083,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;8.1302,-2.6268,0;4.4283,-.8113,0;-.3018,-6.7136,0;-.82,-1.7406,0;7.1524,-2.4173,0;-.4054,-5.719,0;-.7164,-2.7352,0;6.1745,-2.2079,0;-.5091,-4.7244,0;-.6127,-3.7298,0;5.1967,-1.9985,0;3.2411,-1.5797,0;2.2632,-1.3703,0;4.2189,-1.7891,0;-1.0077,-8.2953,0;.7151,-8.1158,0;1.1882,2.4666,0;-2.9071,.2411,0;2.0538,-2.3482,0;1.313,.1617,0;.9503,-1.532,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;8.2349,-2.1378,0;8.0255,-3.1157,0;8.6191,-2.7315,0;3.9394,-.7066,0;4.9172,-.916,0;4.533,-.3224,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;7.0477,-2.9063,0;7.2571,-1.9284,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.2191,-2.6834,0;-1.2137,-2.787,0;6.0698,-2.6969,0;6.2792,-1.719,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.1154,-3.678,0;-1.11,-3.7816,0;5.092,-2.4875,0;5.3014,-1.5096,0;3.1364,-2.0687,0;3.3458,-1.0908,0;2.3679,-.8814,0;4.1142,-2.2781,0;.7669,-8.6131,0;1.6882,2.4661,0;-3.3114,.5353,0;1.5781,-2.5019,0;
Duplicates	ChEBI193308_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193308_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193308_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193308_s0.sdf