CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06826 (6137)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey TVHAZVBUYQMHBC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.2553

PSA 94.83

MR 109.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.56813

PM7_Total_Energy_ev -4693.71816

PM7_Electronic_Energy_ev -40524.98136

PM7_Dipole_Debye 2.89664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev 0.596

PM7_COSMO_Area_square_ang 435.79

PM7_COSMO_Volue_cubic_ang 515.09

PM7_Electron_Affinity_ev -0.596

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 10.336

PM7_Global_Hardness_ev 5.168

PM7_Global_Softness_ev 0.19349845201238391

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.292

PM7_Electrophilicity_ev 2.0223668730650153

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid

SMILES C(=CCCCC(=O)O)CC1C(C(CC1O)O)CCC(=O)CCCCCCC

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

InChI 1/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1

AuxInfo 1/1/N:10,17,20,22,21,2,12,19,1,18,14,11,15,13,16,5,3,6,7,8,9,4,23,26,27,24,25/E:(26,27)/F:10,17,20,22,21,2,12,19,1,18,14,11,15,13,16,5,3,6,7,8,9,4,23,26,27,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s5s6;s5s7;;s1s6;s2;s3;s3;s4;s7s13;s10;s12s15;s14;s17;s19;s20s21;d3;d4;s4;s8;s9;s1;s2;s5;s5;s6;s7;s8;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;s21;s22;s22;s25;s26;s27;/rC:2.689,-.5759,0;2.9966,-1.5274,0;-.6127,-3.7298,0;6.9079,-2.365,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;5.7796,-6.5826,0;1.7112,-.3665,0;3.9744,-1.7368,0;-.7164,-2.7352,0;.3005,-4.1373,0;5.9301,-2.1556,0;-.82,-1.7406,0;4.8664,-6.1751,0;4.9523,-1.9462,0;1.2137,-4.5449,0;3.9532,-5.7675,0;2.1268,-4.9524,0;3.04,-5.36,0;-1.4223,-4.3169,0;7.2155,-3.3165,0;7.5782,-1.6229,0;1.1882,2.4666,0;-2.9071,.2411,0;3.0242,-.2048,0;2.6615,-1.8984,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;5.9834,-6.126,0;5.5758,-7.0392,0;6.2362,-6.7864,0;1.6065,-.8554,0;1.8159,.1225,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-1.2137,-2.787,0;-.2191,-2.6834,0;.5042,-3.6808,0;.0967,-4.5939,0;5.8254,-2.6445,0;6.0348,-1.6667,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;4.6626,-6.6317,0;5.0702,-5.7185,0;5.057,-1.4573,0;4.8476,-2.4351,0;1.4174,-4.0883,0;1.0099,-5.0015,0;3.7494,-6.2241,0;4.157,-5.3109,0;2.3306,-4.4958,0;1.9231,-5.409,0;2.8362,-5.8166,0;3.2438,-4.9034,0;8.0671,-1.7276,0;1.6882,2.4661,0;-3.3114,.5353,0;

Duplicates DB06826

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06826.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06826.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06826.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	TVHAZVBUYQMHBC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.2553
PSA	94.83
MR	109.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.56813
PM7_Total_Energy_ev	-4693.71816
PM7_Electronic_Energy_ev	-40524.98136
PM7_Dipole_Debye	2.89664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	0.596
PM7_COSMO_Area_square_ang	435.79
PM7_COSMO_Volue_cubic_ang	515.09
PM7_Electron_Affinity_ev	-0.596
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	10.336
PM7_Global_Hardness_ev	5.168
PM7_Global_Softness_ev	0.19349845201238391
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.292
PM7_Electrophilicity_ev	2.0223668730650153
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
SMILES	C(=CCCCC(=O)O)CC1C(C(CC1O)O)CCC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O
InChI	1/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1
AuxInfo	1/1/N:10,17,20,22,21,2,12,19,1,18,14,11,15,13,16,5,3,6,7,8,9,4,23,26,27,24,25/E:(26,27)/F:10,17,20,22,21,2,12,19,1,18,14,11,15,13,16,5,3,6,7,8,9,4,23,26,27,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s5s6;s5s7;;s1s6;s2;s3;s3;s4;s7s13;s10;s12s15;s14;s17;s19;s20s21;d3;d4;s4;s8;s9;s1;s2;s5;s5;s6;s7;s8;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;s21;s22;s22;s25;s26;s27;/rC:2.689,-.5759,0;2.9966,-1.5274,0;-.6127,-3.7298,0;6.9079,-2.365,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;5.7796,-6.5826,0;1.7112,-.3665,0;3.9744,-1.7368,0;-.7164,-2.7352,0;.3005,-4.1373,0;5.9301,-2.1556,0;-.82,-1.7406,0;4.8664,-6.1751,0;4.9523,-1.9462,0;1.2137,-4.5449,0;3.9532,-5.7675,0;2.1268,-4.9524,0;3.04,-5.36,0;-1.4223,-4.3169,0;7.2155,-3.3165,0;7.5782,-1.6229,0;1.1882,2.4666,0;-2.9071,.2411,0;3.0242,-.2048,0;2.6615,-1.8984,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;5.9834,-6.126,0;5.5758,-7.0392,0;6.2362,-6.7864,0;1.6065,-.8554,0;1.8159,.1225,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-1.2137,-2.787,0;-.2191,-2.6834,0;.5042,-3.6808,0;.0967,-4.5939,0;5.8254,-2.6445,0;6.0348,-1.6667,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;4.6626,-6.6317,0;5.0702,-5.7185,0;5.057,-1.4573,0;4.8476,-2.4351,0;1.4174,-4.0883,0;1.0099,-5.0015,0;3.7494,-6.2241,0;4.157,-5.3109,0;2.3306,-4.4958,0;1.9231,-5.409,0;2.8362,-5.8166,0;3.2438,-4.9034,0;8.0671,-1.7276,0;1.6882,2.4661,0;-3.3114,.5353,0;
Duplicates	DB06826
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06826.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06826.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06826.sdf