CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11411 (9169)

Formula C₂₃H₃₀O₆

MW 402.49

InChIKey BYNHBQROLKAEDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 2.395

PSA 96.22

MR 110.26

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.81983

PM7_Total_Energy_ev -5000.20269

PM7_Electronic_Energy_ev -44551.98318

PM7_Dipole_Debye 3.89375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 393.74

PM7_COSMO_Volue_cubic_ang 526.93

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.254651792463017

OPENEYE_Name methyl 7-[(1~{S},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenoxy-but-1-enyl]cyclopentyl]hepta-4,5-dienoate

SMILES C(=CCC1C(C(CC1O)O)C=CC(COc2ccccc2)O)=CCCC(=O)OC

Canonical_SMILES COC(=O)CCC=C=CC[C@@H]1[C@H](O)C[C@@H]([C@H]1/C=C[C@@H](COc1ccccc1)O)O

InChI 1/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3

InChI_3D 1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2-,17-,19-,20-,21+,22-/m0/s1

AuxInfo 1/0/N:18,1,9,2,3,4,8,20,5,6,19,21,11,10,13,22,23,7,15,14,17,16,12,27,26,25,24,29,28/E:(5,6)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;d1;d1;;w10;;;s10;s14;s13s14;s13s15;;s8s15;s9;s12s20;;s11s22;d12;s16;s17;s23;s7s22;s12s18;s2;s3;s4;s5;s6;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;/rC:-4.8929,3.3345,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.6365,4.0031,0;-4.1494,2.6658,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-4.7712,-.269,0;-4.1156,8.0072,0;-4.1136,6.3854,0;-5.0665,6.6934,0;-3.5243,7.1953,0;-5.0654,7.6934,0;-5.9294,-1.5569,0;-5.4292,4.9814,0;-4.3567,1.6875,0;-4.5639,.7093,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.0277,-.9377,0;-2.2244,8.3669,0;-6.8056,7.5089,0;-1.2321,4.8764,0;0,3.0104,0;-5.7221,-.5787,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1119,3.8483,0;-3.6739,2.8206,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-4.3207,8.4632,0;-3.6832,8.2583,0;-4.3166,5.9285,0;-5.5637,6.7458,0;-3.1527,6.8607,0;-5.1707,8.1822,0;-5.4402,-1.6606,0;-6.4185,-1.4533,0;-6.033,-2.0461,0;-5.9184,5.085,0;-4.9401,4.8778,0;-4.8458,1.7912,0;-3.8675,1.5839,0;-4.0748,.6056,0;-5.0531,.8129,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.7488,8.2127,0;-7.0999,7.9132,0;-.7321,4.8764,0;

Duplicates DB11411

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11411.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11411.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11411.sdf

Formula	C₂₃H₃₀O₆
MW	402.49
InChIKey	BYNHBQROLKAEDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	2.395
PSA	96.22
MR	110.26
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.81983
PM7_Total_Energy_ev	-5000.20269
PM7_Electronic_Energy_ev	-44551.98318
PM7_Dipole_Debye	3.89375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	393.74
PM7_COSMO_Volue_cubic_ang	526.93
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.254651792463017
OPENEYE_Name	methyl 7-[(1~{S},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenoxy-but-1-enyl]cyclopentyl]hepta-4,5-dienoate
SMILES	C(=CCC1C(C(CC1O)O)C=CC(COc2ccccc2)O)=CCCC(=O)OC
Canonical_SMILES	COC(=O)CCC=C=CC[C@@H]1[C@H](O)C[C@@H]([C@H]1/C=C[C@@H](COc1ccccc1)O)O
InChI	1/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3
InChI_3D	1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2-,17-,19-,20-,21+,22-/m0/s1
AuxInfo	1/0/N:18,1,9,2,3,4,8,20,5,6,19,21,11,10,13,22,23,7,15,14,17,16,12,27,26,25,24,29,28/E:(5,6)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;d1;d1;;w10;;;s10;s14;s13s14;s13s15;;s8s15;s9;s12s20;;s11s22;d12;s16;s17;s23;s7s22;s12s18;s2;s3;s4;s5;s6;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;/rC:-4.8929,3.3345,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.6365,4.0031,0;-4.1494,2.6658,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-4.7712,-.269,0;-4.1156,8.0072,0;-4.1136,6.3854,0;-5.0665,6.6934,0;-3.5243,7.1953,0;-5.0654,7.6934,0;-5.9294,-1.5569,0;-5.4292,4.9814,0;-4.3567,1.6875,0;-4.5639,.7093,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.0277,-.9377,0;-2.2244,8.3669,0;-6.8056,7.5089,0;-1.2321,4.8764,0;0,3.0104,0;-5.7221,-.5787,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1119,3.8483,0;-3.6739,2.8206,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-4.3207,8.4632,0;-3.6832,8.2583,0;-4.3166,5.9285,0;-5.5637,6.7458,0;-3.1527,6.8607,0;-5.1707,8.1822,0;-5.4402,-1.6606,0;-6.4185,-1.4533,0;-6.033,-2.0461,0;-5.9184,5.085,0;-4.9401,4.8778,0;-4.8458,1.7912,0;-3.8675,1.5839,0;-4.0748,.6056,0;-5.0531,.8129,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.7488,8.2127,0;-7.0999,7.9132,0;-.7321,4.8764,0;
Duplicates	DB11411
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11411.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11411.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11411.sdf