CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08964 (8588)

Formula C₂₃H₃₈O₅

MW 394.55

InChIKey KYBOHGVERHWSSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 15

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 3.84

logP 3.9756

PSA 83.83

MR 113.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.26556

PM7_Total_Energy_ev -4815.4263

PM7_Electronic_Energy_ev -41826.50188

PM7_Dipole_Debye 3.30374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 449.01

PM7_COSMO_Volue_cubic_ang 546.61

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 10.003

PM7_Global_Hardness_ev 5.0015

PM7_Global_Softness_ev 0.19994001799460162

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.250375

PM7_Electrophilicity_ev 2.6242379536139158

OPENEYE_Name methyl (~{E})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]hept-2-enoate

SMILES C1(=O)CC(C(C1CCCCC=CC(=O)OC)C=CC(C(C)(C)CCCC)O)O

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

InChI 1/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3

InChI_3D 1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1

AuxInfo 1/0/N:11,12,13,14,17,20,18,15,19,4,16,2,3,5,21,7,8,9,1,10,22,6,23,24,26,27,25,28/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s2;s1;s1;s3s8;s7s9;;;;;s4;s8;s11;s15;s16s18;s17;s20;s5;s12s13s21s22;d1;d6;s10;s22;s6s14;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;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;s26;s27;/rC:;5.6861,-.5029,0;-1.6745,2.8406,0;4.8761,-1.0893,0;-1.3675,3.7923,0;6.5989,-.9111,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;.2578,7.9586,0;-3.3797,6.0174,0;-3.4507,4.605,0;8.3218,-.7329,0;3.9632,-.6811,0;1.2246,.5437,0;-.4839,7.2879,0;3.0503,-.2728,0;2.1374,.1354,0;-1.2256,6.6172,0;-1.9673,5.9464,0;-2.0383,4.534,0;-2.709,5.2757,0;.5869,-.8097,0;6.7018,-1.9058,0;-2.9071,.2411,0;-1.2966,5.2047,0;7.4089,-.3246,0;5.6346,-.0055,0;-2.1633,2.7356,0;4.9275,-1.5867,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.0776,8.3295,0;.5932,7.5878,0;.6286,8.294,0;-3.0089,6.3528,0;-3.7506,5.682,0;-3.7151,6.3882,0;-3.7861,4.9758,0;-3.1153,4.2341,0;-3.8215,4.2696,0;8.1177,-1.1893,0;8.5259,-.2764,0;8.7782,-.937,0;3.7591,-1.1375,0;4.1673,-.2246,0;1.4287,1.0001,0;1.0205,.0872,0;-.1485,6.917,0;-.8193,7.6587,0;2.8462,-.7293,0;3.2544,.1836,0;2.3416,.5919,0;1.9333,-.321,0;-1.561,6.988,0;-.8902,6.2463,0;-2.3027,6.3173,0;-1.6319,5.5756,0;-2.4091,4.1986,0;-3.3114,.5353,0;-.8207,5.0512,0;

Duplicates DB08964

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08964.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08964.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08964.sdf

Formula	C₂₃H₃₈O₅
MW	394.55
InChIKey	KYBOHGVERHWSSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	15
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	3.84
logP	3.9756
PSA	83.83
MR	113.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.26556
PM7_Total_Energy_ev	-4815.4263
PM7_Electronic_Energy_ev	-41826.50188
PM7_Dipole_Debye	3.30374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	449.01
PM7_COSMO_Volue_cubic_ang	546.61
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	10.003
PM7_Global_Hardness_ev	5.0015
PM7_Global_Softness_ev	0.19994001799460162
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.250375
PM7_Electrophilicity_ev	2.6242379536139158
OPENEYE_Name	methyl (~{E})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]hept-2-enoate
SMILES	C1(=O)CC(C(C1CCCCC=CC(=O)OC)C=CC(C(C)(C)CCCC)O)O
Canonical_SMILES	CCCCC([C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC)O)(C)C
InChI	1/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3
InChI_3D	1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1
AuxInfo	1/0/N:11,12,13,14,17,20,18,15,19,4,16,2,3,5,21,7,8,9,1,10,22,6,23,24,26,27,25,28/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s2;s1;s1;s3s8;s7s9;;;;;s4;s8;s11;s15;s16s18;s17;s20;s5;s12s13s21s22;d1;d6;s10;s22;s6s14;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;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;s26;s27;/rC:;5.6861,-.5029,0;-1.6745,2.8406,0;4.8761,-1.0893,0;-1.3675,3.7923,0;6.5989,-.9111,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;.2578,7.9586,0;-3.3797,6.0174,0;-3.4507,4.605,0;8.3218,-.7329,0;3.9632,-.6811,0;1.2246,.5437,0;-.4839,7.2879,0;3.0503,-.2728,0;2.1374,.1354,0;-1.2256,6.6172,0;-1.9673,5.9464,0;-2.0383,4.534,0;-2.709,5.2757,0;.5869,-.8097,0;6.7018,-1.9058,0;-2.9071,.2411,0;-1.2966,5.2047,0;7.4089,-.3246,0;5.6346,-.0055,0;-2.1633,2.7356,0;4.9275,-1.5867,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.0776,8.3295,0;.5932,7.5878,0;.6286,8.294,0;-3.0089,6.3528,0;-3.7506,5.682,0;-3.7151,6.3882,0;-3.7861,4.9758,0;-3.1153,4.2341,0;-3.8215,4.2696,0;8.1177,-1.1893,0;8.5259,-.2764,0;8.7782,-.937,0;3.7591,-1.1375,0;4.1673,-.2246,0;1.4287,1.0001,0;1.0205,.0872,0;-.1485,6.917,0;-.8193,7.6587,0;2.8462,-.7293,0;3.2544,.1836,0;2.3416,.5919,0;1.9333,-.321,0;-1.561,6.988,0;-.8902,6.2463,0;-2.3027,6.3173,0;-1.6319,5.5756,0;-2.4091,4.1986,0;-3.3114,.5353,0;-.8207,5.0512,0;
Duplicates	DB08964
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08964.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08964.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08964.sdf