CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185148 (99807)

Formula C₂₃H₃₆O₆

MW 408.53

InChIKey IDRDPQADACSXNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.9103

PSA 89.9

MR 113.545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.1108

PM7_Total_Energy_ev -5083.86862

PM7_Electronic_Energy_ev -45327.1756

PM7_Dipole_Debye 2.36643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev 0.306

PM7_COSMO_Area_square_ang 441.81

PM7_COSMO_Volue_cubic_ang 558.71

PM7_Electron_Affinity_ev -0.306

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 2.259905764153711

OPENEYE_Name methyl (~{Z})-7-[(1~{R},2~{R},3~{R})-2-[(~{E},3~{R})-3-acetoxyoct-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]hept-5-enoate

SMILES C1(=O)CC(C(C1CC=CCCCC(=O)OC)C=CC(CCCCC)OC(=O)C)O

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

InChI 1/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3

InChI_3D 1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1

AuxInfo 1/0/N:13,12,14,18,20,5,16,21,4,19,22,15,17,3,2,8,6,23,9,10,1,11,7,25,24,27,26,28,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;s1;s1;s2s9;s8s10;s6;;;s4s9;s5;s7;s13;s16s17;s18;s20;s21;s3s22;d1;d6;d7;s11;s7s14;s6s23;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.1374,.1354,0;2.9474,.7219,0;-.3448,4.8978,0;6.5989,-.9111,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;.3969,5.5685,0;-5.3919,8.2425,0;8.3218,-.7329,0;1.2246,.5437,0;3.8603,.3136,0;5.6861,-.5029,0;-4.7212,7.5008,0;4.7732,-.0946,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;-.1348,3.9201,0;6.7018,-1.9058,0;-2.9071,.2411,0;7.4089,-.3246,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;2.1889,-.3619,0;2.896,1.2192,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;.0615,5.9393,0;.7322,5.1976,0;.7677,5.9039,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;8.5259,-.2764,0;8.1177,-1.1893,0;8.7782,-.937,0;1.0205,.0872,0;1.4287,1.0001,0;3.6562,-.1428,0;4.0644,.7701,0;5.8902,-.0464,0;5.4819,-.9593,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.5691,-.5511,0;4.9773,.3618,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;-3.3114,.5353,0;

Duplicates ChEBI185148

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185148.sdf

Formula	C₂₃H₃₆O₆
MW	408.53
InChIKey	IDRDPQADACSXNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.9103
PSA	89.9
MR	113.545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.1108
PM7_Total_Energy_ev	-5083.86862
PM7_Electronic_Energy_ev	-45327.1756
PM7_Dipole_Debye	2.36643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	0.306
PM7_COSMO_Area_square_ang	441.81
PM7_COSMO_Volue_cubic_ang	558.71
PM7_Electron_Affinity_ev	-0.306
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	2.259905764153711
OPENEYE_Name	methyl (~{Z})-7-[(1~{R},2~{R},3~{R})-2-[(~{E},3~{R})-3-acetoxyoct-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]hept-5-enoate
SMILES	C1(=O)CC(C(C1CC=CCCCC(=O)OC)C=CC(CCCCC)OC(=O)C)O
Canonical_SMILES	CCCCC[C@@H](OC(=O)C)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)OC
InChI	1/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3
InChI_3D	1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1
AuxInfo	1/0/N:13,12,14,18,20,5,16,21,4,19,22,15,17,3,2,8,6,23,9,10,1,11,7,25,24,27,26,28,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;s1;s1;s2s9;s8s10;s6;;;s4s9;s5;s7;s13;s16s17;s18;s20;s21;s3s22;d1;d6;d7;s11;s7s14;s6s23;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.1374,.1354,0;2.9474,.7219,0;-.3448,4.8978,0;6.5989,-.9111,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;.3969,5.5685,0;-5.3919,8.2425,0;8.3218,-.7329,0;1.2246,.5437,0;3.8603,.3136,0;5.6861,-.5029,0;-4.7212,7.5008,0;4.7732,-.0946,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;-.1348,3.9201,0;6.7018,-1.9058,0;-2.9071,.2411,0;7.4089,-.3246,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;2.1889,-.3619,0;2.896,1.2192,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;.0615,5.9393,0;.7322,5.1976,0;.7677,5.9039,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;8.5259,-.2764,0;8.1177,-1.1893,0;8.7782,-.937,0;1.0205,.0872,0;1.4287,1.0001,0;3.6562,-.1428,0;4.0644,.7701,0;5.8902,-.0464,0;5.4819,-.9593,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.5691,-.5511,0;4.9773,.3618,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;-3.3114,.5353,0;
Duplicates	ChEBI185148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185148.sdf