CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186852 (101338)

Formula C₂₂H₃₆O₆

MW 396.52

InChIKey HQOFFMPYTVAOFE-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.6137

PSA 104.06

MR 110.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.90932

PM7_Total_Energy_ev -4961.47555

PM7_Electronic_Energy_ev -44965.29673

PM7_Dipole_Debye 4.8722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 0.686

PM7_COSMO_Area_square_ang 416.71

PM7_COSMO_Volue_cubic_ang 539.16

PM7_Electron_Affinity_ev -0.686

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 10.311

PM7_Global_Hardness_ev 5.1555

PM7_Global_Softness_ev 0.1939676074095626

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.288875

PM7_Electrophilicity_ev 1.9373901900882553

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

SMILES C(=CC(CCCCC)O)C1C(C(CC1OC(=O)C)O)CC=CCCCC(=O)O

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

InChI 1/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/b8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1

AuxInfo 1/1/N:13,12,17,19,4,15,20,3,18,21,14,16,2,1,7,5,22,9,8,11,10,6,23,27,26,24,25,28/E:(26,27)/F:13,12,17,19,4,15,20,3,18,21,14,16,2,1,7,5,22,9,8,11,10,6,23,27,26,25,24,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s8;s7s8;s7s9;s5;;s3s9;s4;s6;s13;s15s16;s17;s19;s20;s2s21;d5;d6;s6;s11;s22;s5s10;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;.3134,2.6839,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;.8143,3.5495,0;7.8857,-2.5744,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;6.9079,-2.365,0;-1.3186,-5.3115,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-.6866,2.685,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;-2.9071,.2411,0;2.7872,-2.5052,0;.8126,1.8174,0;2.0463,.0046,0;1.6836,-1.689,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;1.2471,3.299,0;.3816,3.7999,0;1.0648,3.9822,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;-.1463,-8.2056,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI186852

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186852.sdf

Formula	C₂₂H₃₆O₆
MW	396.52
InChIKey	HQOFFMPYTVAOFE-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.6137
PSA	104.06
MR	110.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.90932
PM7_Total_Energy_ev	-4961.47555
PM7_Electronic_Energy_ev	-44965.29673
PM7_Dipole_Debye	4.8722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	0.686
PM7_COSMO_Area_square_ang	416.71
PM7_COSMO_Volue_cubic_ang	539.16
PM7_Electron_Affinity_ev	-0.686
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	10.311
PM7_Global_Hardness_ev	5.1555
PM7_Global_Softness_ev	0.1939676074095626
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.288875
PM7_Electrophilicity_ev	1.9373901900882553
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3-acetoxy-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	C(=CC(CCCCC)O)C1C(C(CC1OC(=O)C)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](OC(=O)C)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
InChI	1/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/b8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1
AuxInfo	1/1/N:13,12,17,19,4,15,20,3,18,21,14,16,2,1,7,5,22,9,8,11,10,6,23,27,26,24,25,28/E:(26,27)/F:13,12,17,19,4,15,20,3,18,21,14,16,2,1,7,5,22,9,8,11,10,6,23,27,26,25,24,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s8;s7s8;s7s9;s5;;s3s9;s4;s6;s13;s15s16;s17;s19;s20;s2s21;d5;d6;s6;s11;s22;s5s10;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;.3134,2.6839,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;.8143,3.5495,0;7.8857,-2.5744,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;6.9079,-2.365,0;-1.3186,-5.3115,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-.6866,2.685,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;-2.9071,.2411,0;2.7872,-2.5052,0;.8126,1.8174,0;2.0463,.0046,0;1.6836,-1.689,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;1.2471,3.299,0;.3816,3.7999,0;1.0648,3.9822,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;-.1463,-8.2056,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI186852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186852.sdf