CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185834 (100422)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey PJDMFGSFLLCCAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.1313

PSA 86.99

MR 104.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.71028

PM7_Total_Energy_ev -4542.64675

PM7_Electronic_Energy_ev -38892.26958

PM7_Dipole_Debye 5.4812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 411.33

PM7_COSMO_Volue_cubic_ang 517.52

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 10.456

PM7_Global_Hardness_ev 5.228

PM7_Global_Softness_ev 0.19127773527161437

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.307

PM7_Electrophilicity_ev 2.033408664881408

OPENEYE_Name methyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

SMILES C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)OC

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

InChI 1/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3

InChI_3D 1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m0/s1

AuxInfo 1/0/N:11,12,16,18,4,14,19,3,17,20,13,15,2,1,6,21,8,7,10,9,5,25,24,23,22,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;s3s8;s4;s5;s11;s14s15;s16;s18;s19;s2s20;d5;s9;s10;s21;s5s12;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.0945,-8.7029,0;-.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;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;-.1981,-7.7083,0;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;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;.4028,-8.651,0;-.5918,-8.7547,0;-.0427,-9.2002,0;-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;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI185834

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185834.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	PJDMFGSFLLCCAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.1313
PSA	86.99
MR	104.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.71028
PM7_Total_Energy_ev	-4542.64675
PM7_Electronic_Energy_ev	-38892.26958
PM7_Dipole_Debye	5.4812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	411.33
PM7_COSMO_Volue_cubic_ang	517.52
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	10.456
PM7_Global_Hardness_ev	5.228
PM7_Global_Softness_ev	0.19127773527161437
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.307
PM7_Electrophilicity_ev	2.033408664881408
OPENEYE_Name	methyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)OC
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC)O)O
InChI	1/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3
InChI_3D	1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m0/s1
AuxInfo	1/0/N:11,12,16,18,4,14,19,3,17,20,13,15,2,1,6,21,8,7,10,9,5,25,24,23,22,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;s3s8;s4;s5;s11;s14s15;s16;s18;s19;s2s20;d5;s9;s10;s21;s5s12;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.0945,-8.7029,0;-.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;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;-.1981,-7.7083,0;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;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;.4028,-8.651,0;-.5918,-8.7547,0;-.0427,-9.2002,0;-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;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI185834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185834.sdf