CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12133 (9874)

Formula C₂₂H₃₂O₅

MW 376.49

InChIKey HEDVTGFTYROYFE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.6309

PSA 97.99

MR 109.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.7001

PM7_Total_Energy_ev -4611.46098

PM7_Electronic_Energy_ev -39937.39021

PM7_Dipole_Debye 1.67134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 401.44

PM7_COSMO_Volue_cubic_ang 495.52

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.5141410654042877

OPENEYE_Name (~{E},5~{S},6~{R})-5,6-dihydroxy-8-[2-[(~{E},3~{R})-3-hydroxyoct-1-enyl]phenyl]oct-7-enoic acid

SMILES c1ccc(c(c1)C=CC(CCCCC)O)C=CC(C(CCCC(=O)O)O)O

Canonical_SMILES CCCCC[C@H](/C=C/c1ccccc1/C=C/[C@H]([C@H](CCCC(=O)O)O)O)O

InChI 1/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1

AuxInfo 1/1/N:12,14,16,17,1,2,15,3,4,18,19,13,7,8,9,10,5,6,20,22,21,11,25,27,26,23,24/E:(26,27)/F:12,14,16,17,1,2,15,3,4,18,19,13,7,8,9,10,5,6,20,22,21,11,25,27,26,24,23/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;w7;w8;;;s11;s12;s13;s14;s16;s17;s15;s9s18;s10;s19s21;d11;s11;s20;s21;s22;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;3.2502,1.8707,0;-.866,3.5104,0;-.866,9.5104,0;3.2325,-4.1293,0;-.866,8.5104,0;3.2354,-3.1293,0;-.866,7.5104,0;3.2384,-2.1293,0;3.2413,-1.1293,0;3.2443,-.1293,0;-.866,6.5104,0;3.2472,.8707,0;-.866,4.5104,0;-.866,5.5104,0;0,10.0104,0;-1.7321,10.0104,0;4.2472,.8677,0;-1.866,4.5104,0;.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3871,2.8732,0;.433,3.2604,0;3.6839,2.1194,0;-1.299,3.2604,0;3.7325,-4.1308,0;3.231,-4.6293,0;2.7325,-4.1278,0;-.366,8.5104,0;-1.366,8.5104,0;2.7354,-3.1278,0;3.7354,-3.1308,0;-.366,7.5104,0;-1.366,7.5104,0;2.7384,-2.1278,0;3.7384,-2.1308,0;2.7413,-1.1278,0;3.7413,-1.1308,0;2.7443,-.1278,0;3.7443,-.1308,0;-.366,6.5104,0;-1.366,6.5104,0;2.7472,.8722,0;-.366,4.5104,0;-1.366,5.5104,0;-1.7321,10.5104,0;4.4985,1.3,0;-2.116,4.0774,0;.384,5.9434,0;

Duplicates DB12133

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12133.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12133.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12133.sdf

Formula	C₂₂H₃₂O₅
MW	376.49
InChIKey	HEDVTGFTYROYFE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.6309
PSA	97.99
MR	109.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.7001
PM7_Total_Energy_ev	-4611.46098
PM7_Electronic_Energy_ev	-39937.39021
PM7_Dipole_Debye	1.67134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	401.44
PM7_COSMO_Volue_cubic_ang	495.52
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.5141410654042877
OPENEYE_Name	(~{E},5~{S},6~{R})-5,6-dihydroxy-8-[2-[(~{E},3~{R})-3-hydroxyoct-1-enyl]phenyl]oct-7-enoic acid
SMILES	c1ccc(c(c1)C=CC(CCCCC)O)C=CC(C(CCCC(=O)O)O)O
Canonical_SMILES	CCCCC[C@H](/C=C/c1ccccc1/C=C/[C@H]([C@H](CCCC(=O)O)O)O)O
InChI	1/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1
AuxInfo	1/1/N:12,14,16,17,1,2,15,3,4,18,19,13,7,8,9,10,5,6,20,22,21,11,25,27,26,23,24/E:(26,27)/F:12,14,16,17,1,2,15,3,4,18,19,13,7,8,9,10,5,6,20,22,21,11,25,27,26,24,23/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;w7;w8;;;s11;s12;s13;s14;s16;s17;s15;s9s18;s10;s19s21;d11;s11;s20;s21;s22;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;3.2502,1.8707,0;-.866,3.5104,0;-.866,9.5104,0;3.2325,-4.1293,0;-.866,8.5104,0;3.2354,-3.1293,0;-.866,7.5104,0;3.2384,-2.1293,0;3.2413,-1.1293,0;3.2443,-.1293,0;-.866,6.5104,0;3.2472,.8707,0;-.866,4.5104,0;-.866,5.5104,0;0,10.0104,0;-1.7321,10.0104,0;4.2472,.8677,0;-1.866,4.5104,0;.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3871,2.8732,0;.433,3.2604,0;3.6839,2.1194,0;-1.299,3.2604,0;3.7325,-4.1308,0;3.231,-4.6293,0;2.7325,-4.1278,0;-.366,8.5104,0;-1.366,8.5104,0;2.7354,-3.1278,0;3.7354,-3.1308,0;-.366,7.5104,0;-1.366,7.5104,0;2.7384,-2.1278,0;3.7384,-2.1308,0;2.7413,-1.1278,0;3.7413,-1.1308,0;2.7443,-.1278,0;3.7443,-.1308,0;-.366,6.5104,0;-1.366,6.5104,0;2.7472,.8722,0;-.366,4.5104,0;-1.366,5.5104,0;-1.7321,10.5104,0;4.4985,1.3,0;-2.116,4.0774,0;.384,5.9434,0;
Duplicates	DB12133
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12133.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12133.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12133.sdf