CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177973_s0 (94177)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey GAAQHTDEQARKTH-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 8

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 2.68

logP 3.8231

PSA 97.99

MR 110.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.31829

PM7_Total_Energy_ev -4692.9157

PM7_Electronic_Energy_ev -40424.61824

PM7_Dipole_Debye 4.95535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev 0.649

PM7_COSMO_Area_square_ang 434.02

PM7_COSMO_Volue_cubic_ang 535.1

PM7_Electron_Affinity_ev -0.649

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 10.245

PM7_Global_Hardness_ev 5.1225

PM7_Global_Softness_ev 0.19521717911176184

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.280625

PM7_Electrophilicity_ev 1.9533628355295265

OPENEYE_Name 6-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid

SMILES C(=CC(CC=CCCCCC)O)C1C(C(CC1O)O)CCCCCC(=O)O

Canonical_SMILES CCCCC/C=CC[C@@H](/C=C/[C@@H]1[C@H](O)C[C@H]([C@@H]1CCCCCC(=O)O)O)O

InChI 1/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/b8-6-,15-14+/t17-,18+,19-,20+,21+/m0/s1

AuxInfo 1/1/N:11,16,20,17,12,3,21,4,19,18,13,15,14,2,1,6,22,8,7,10,9,5,27,26,25,23,24/E:(26,27)/F:11,16,20,17,12,3,21,4,19,18,13,15,14,2,1,6,22,8,7,10,9,5,27,26,25,24,23/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3;s4;s5;s8;s11;s12;s14;s15;s16s17;s18s19;s2s13;d5;s5;s9;s10;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;5.6225,-1.2041,0;4.9523,-1.9462,0;-.3018,-6.7136,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;4.0847,3.5536,0;5.315,-.2525,0;3.9744,-1.7368,0;-.4054,-5.719,0;-.82,-1.7406,0;4.3923,2.602,0;5.0074,.699,0;-.5091,-4.7244,0;-.7164,-2.7352,0;4.6998,1.6505,0;-.6127,-3.7298,0;2.9966,-1.5274,0;-1.1113,-7.3007,0;.6114,-7.1212,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;6.1114,-1.3088,0;5.106,-2.422,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;3.6089,3.3998,0;4.5605,3.7073,0;3.9309,4.0293,0;4.8392,-.4063,0;5.7907,-.0988,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;4.868,2.7558,0;3.9165,2.4483,0;4.5316,.5452,0;5.4832,.8528,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.2191,-2.6834,0;-1.2137,-2.787,0;5.1756,1.8043,0;4.2241,1.4967,0;-1.11,-3.7816,0;-.1154,-3.678,0;3.1013,-1.0385,0;.6632,-7.6185,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI177973_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177973_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177973_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177973_s0.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	GAAQHTDEQARKTH-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	8
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	2.68
logP	3.8231
PSA	97.99
MR	110.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.31829
PM7_Total_Energy_ev	-4692.9157
PM7_Electronic_Energy_ev	-40424.61824
PM7_Dipole_Debye	4.95535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	0.649
PM7_COSMO_Area_square_ang	434.02
PM7_COSMO_Volue_cubic_ang	535.1
PM7_Electron_Affinity_ev	-0.649
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	10.245
PM7_Global_Hardness_ev	5.1225
PM7_Global_Softness_ev	0.19521717911176184
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.280625
PM7_Electrophilicity_ev	1.9533628355295265
OPENEYE_Name	6-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid
SMILES	C(=CC(CC=CCCCCC)O)C1C(C(CC1O)O)CCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC[C@@H](/C=C/[C@@H]1[C@H](O)C[C@H]([C@@H]1CCCCCC(=O)O)O)O
InChI	1/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/b8-6-,15-14+/t17-,18+,19-,20+,21+/m0/s1
AuxInfo	1/1/N:11,16,20,17,12,3,21,4,19,18,13,15,14,2,1,6,22,8,7,10,9,5,27,26,25,23,24/E:(26,27)/F:11,16,20,17,12,3,21,4,19,18,13,15,14,2,1,6,22,8,7,10,9,5,27,26,25,24,23/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3;s4;s5;s8;s11;s12;s14;s15;s16s17;s18s19;s2s13;d5;s5;s9;s10;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;5.6225,-1.2041,0;4.9523,-1.9462,0;-.3018,-6.7136,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;4.0847,3.5536,0;5.315,-.2525,0;3.9744,-1.7368,0;-.4054,-5.719,0;-.82,-1.7406,0;4.3923,2.602,0;5.0074,.699,0;-.5091,-4.7244,0;-.7164,-2.7352,0;4.6998,1.6505,0;-.6127,-3.7298,0;2.9966,-1.5274,0;-1.1113,-7.3007,0;.6114,-7.1212,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;6.1114,-1.3088,0;5.106,-2.422,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;3.6089,3.3998,0;4.5605,3.7073,0;3.9309,4.0293,0;4.8392,-.4063,0;5.7907,-.0988,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;4.868,2.7558,0;3.9165,2.4483,0;4.5316,.5452,0;5.4832,.8528,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.2191,-2.6834,0;-1.2137,-2.787,0;5.1756,1.8043,0;4.2241,1.4967,0;-1.11,-3.7816,0;-.1154,-3.678,0;3.1013,-1.0385,0;.6632,-7.6185,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI177973_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177973_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177973_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177973_s0.sdf