CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00929_s0 (1087)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey OJLOPKGSLYJEMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

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 3.25

logP 3.9536

PSA 83.83

MR 109.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.58148

PM7_Total_Energy_ev -4693.47396

PM7_Electronic_Energy_ev -40076.04585

PM7_Dipole_Debye 4.2514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev 0.648

PM7_COSMO_Area_square_ang 439.1

PM7_COSMO_Volue_cubic_ang 531.69

PM7_Electron_Affinity_ev -0.648

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.9963133640552995

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

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

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

InChI 1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3

InChI_3D 1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1

AuxInfo 1/0/N:9,10,11,15,18,20,19,17,16,3,14,2,13,21,12,5,6,7,1,8,4,22,23,25,24,26,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;;s3;s4;s6;s9;s13;s14;s15;s16;s17s19;s18;s10s12s21;d1;d4;s8;s22;s4s11;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/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;-3.4507,4.605,0;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;-1.9673,5.9464,0;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;-3.7861,4.9758,0;-3.1153,4.2341,0;-3.8215,4.2696,0;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;-5.092,7.1654,0;-4.3504,7.8361,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-4.4213,6.4237,0;-3.6796,7.0944,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-3.7506,5.682,0;-3.0089,6.3528,0;-3.3114,.5353,0;-1.4914,5.7929,0;

Duplicates DB00929_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00929_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00929_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00929_s0.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	OJLOPKGSLYJEMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
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	3.25
logP	3.9536
PSA	83.83
MR	109.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.58148
PM7_Total_Energy_ev	-4693.47396
PM7_Electronic_Energy_ev	-40076.04585
PM7_Dipole_Debye	4.2514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	0.648
PM7_COSMO_Area_square_ang	439.1
PM7_COSMO_Volue_cubic_ang	531.69
PM7_Electron_Affinity_ev	-0.648
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.9963133640552995
OPENEYE_Name	methyl 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},4~{S})-4-hydroxy-4-methyl-oct-1-enyl]-5-oxo-cyclopentyl]heptanoate
SMILES	C1(=O)CC(C(C1CCCCCCC(=O)OC)C=CCC(C)(CCCC)O)O
Canonical_SMILES	CCCC[C@@](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)(O)C
InChI	1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3
InChI_3D	1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1
AuxInfo	1/0/N:9,10,11,15,18,20,19,17,16,3,14,2,13,21,12,5,6,7,1,8,4,22,23,25,24,26,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;;s3;s4;s6;s9;s13;s14;s15;s16;s17s19;s18;s10s12s21;d1;d4;s8;s22;s4s11;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/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;-3.4507,4.605,0;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;-1.9673,5.9464,0;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;-3.7861,4.9758,0;-3.1153,4.2341,0;-3.8215,4.2696,0;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;-5.092,7.1654,0;-4.3504,7.8361,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-4.4213,6.4237,0;-3.6796,7.0944,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-3.7506,5.682,0;-3.0089,6.3528,0;-3.3114,.5353,0;-1.4914,5.7929,0;
Duplicates	DB00929_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00929_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00929_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00929_s0.sdf