CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107120_s0 (7568)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey XEOCZFWFKLSVHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.5635

PSA 83.83

MR 104.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.50325

PM7_Total_Energy_ev -4543.33377

PM7_Electronic_Energy_ev -37575.71294

PM7_Dipole_Debye 4.54695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 425.39

PM7_COSMO_Volue_cubic_ang 508.52

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 10.464

PM7_Global_Hardness_ev 5.232

PM7_Global_Softness_ev 0.191131498470948

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -1.308

PM7_Electrophilicity_ev 2.0406767010703364

OPENEYE_Name methyl 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},4~{S})-4-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoate

SMILES C1(=O)CC(C(C1CCCCCCC(=O)OC)C=CCC(CCCC)O)O

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

InChI 1/C21H36O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h9,13,16-18,20,22,24H,3-8,10-12,14-15H2,1-2H3

InChI_3D 1S/C21H36O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h9,13,16-18,20,22,24H,3-8,10-12,14-15H2,1-2H3/b13-9+/t16-,17+,18+,20+/m0/s1

AuxInfo 1/0/N:9,10,14,17,19,18,16,15,3,20,11,13,2,12,5,21,6,7,1,8,4,25,22,24,23,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;s3;s4;s6;s9;s12;s13;s14;s15;s16s18;s17;s11s20;d1;d4;s8;s21;s4s10;s2;s3;s5;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;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;8.4022,-3.6149,0;-2.0383,4.534,0;6.4736,-1.8037,0;1.9092,.2375,0;-4.7212,7.5008,0;5.5607,-1.3955,0;2.8221,-.1708,0;-4.0505,6.7591,0;4.6479,-.9872,0;3.735,-.579,0;-3.3797,6.0174,0;-2.709,5.2757,0;.5869,-.8097,0;8.1965,-1.6255,0;-2.9071,.2411,0;-3.4507,4.605,0;7.4894,-3.2067,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.0211,8.5778,0;-5.7628,7.9071,0;-5.7273,8.6133,0;8.1981,-4.0713,0;8.6064,-3.1585,0;8.8587,-3.819,0;-1.6674,4.8694,0;-2.4091,4.1986,0;6.6777,-1.3473,0;6.2695,-2.2602,0;2.1134,.6939,0;1.7051,-.219,0;-4.3504,7.8361,0;-5.092,7.1654,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.3114,.5353,0;-3.3457,4.1161,0;

Duplicates CHEMBL107120_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107120_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107120_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107120_s0.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	XEOCZFWFKLSVHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.5635
PSA	83.83
MR	104.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.50325
PM7_Total_Energy_ev	-4543.33377
PM7_Electronic_Energy_ev	-37575.71294
PM7_Dipole_Debye	4.54695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	425.39
PM7_COSMO_Volue_cubic_ang	508.52
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	10.464
PM7_Global_Hardness_ev	5.232
PM7_Global_Softness_ev	0.191131498470948
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-1.308
PM7_Electrophilicity_ev	2.0406767010703364
OPENEYE_Name	methyl 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},4~{S})-4-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoate
SMILES	C1(=O)CC(C(C1CCCCCCC(=O)OC)C=CCC(CCCC)O)O
Canonical_SMILES	CCCC[C@@H](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)O
InChI	1/C21H36O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h9,13,16-18,20,22,24H,3-8,10-12,14-15H2,1-2H3
InChI_3D	1S/C21H36O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h9,13,16-18,20,22,24H,3-8,10-12,14-15H2,1-2H3/b13-9+/t16-,17+,18+,20+/m0/s1
AuxInfo	1/0/N:9,10,14,17,19,18,16,15,3,20,11,13,2,12,5,21,6,7,1,8,4,25,22,24,23,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;s3;s4;s6;s9;s12;s13;s14;s15;s16s18;s17;s11s20;d1;d4;s8;s21;s4s10;s2;s3;s5;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;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;8.4022,-3.6149,0;-2.0383,4.534,0;6.4736,-1.8037,0;1.9092,.2375,0;-4.7212,7.5008,0;5.5607,-1.3955,0;2.8221,-.1708,0;-4.0505,6.7591,0;4.6479,-.9872,0;3.735,-.579,0;-3.3797,6.0174,0;-2.709,5.2757,0;.5869,-.8097,0;8.1965,-1.6255,0;-2.9071,.2411,0;-3.4507,4.605,0;7.4894,-3.2067,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.0211,8.5778,0;-5.7628,7.9071,0;-5.7273,8.6133,0;8.1981,-4.0713,0;8.6064,-3.1585,0;8.8587,-3.819,0;-1.6674,4.8694,0;-2.4091,4.1986,0;6.6777,-1.3473,0;6.2695,-2.2602,0;2.1134,.6939,0;1.7051,-.219,0;-4.3504,7.8361,0;-5.092,7.1654,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.3114,.5353,0;-3.3457,4.1161,0;
Duplicates	CHEMBL107120_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107120_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107120_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107120_s0.sdf