CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07716 (7190)

Formula C₂₂H₃₀O₈

MW 422.47

InChIKey VDRIXSJOPKVWKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.0078

PSA 106.84

MR 104.786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.44617

PM7_Total_Energy_ev -5467.42565

PM7_Electronic_Energy_ev -47462.67586

PM7_Dipole_Debye 4.0036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 0.577

PM7_COSMO_Area_square_ang 406.78

PM7_COSMO_Volue_cubic_ang 491.1

PM7_Electron_Affinity_ev -0.577

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 10.133

PM7_Global_Hardness_ev 5.0665

PM7_Global_Softness_ev 0.1973749136484753

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.266625

PM7_Electrophilicity_ev 1.9891059163130367

OPENEYE_Name (1~{R},3~{S},4~{R},5~{R},11~{S},13~{R},15~{S},17~{R},19~{Z},21~{S},22~{R},24~{S})-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol

SMILES C1=CCOC2C(C1)OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O

Canonical_SMILES OC[C@H]1O[C@H]2C=C[C@@H]3[C@@H](O[C@@H]2CC=C[C@@H]1O)C[C@@H]1[C@@H](O3)[C@H](O)[C@@H]2[C@@H](O1)CC=CCO2

InChI 1/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2

InChI_3D 1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1

AuxInfo 1/0/N:1,3,2,6,7,8,5,4,9,10,22,13,14,12,11,15,16,17,21,20,18,19,30,28,29,23,26,25,27,24/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;w2;s1;s2;s3;;s4;s5;s6;s8s12;s7;s10s11;s10;s15;s17;s18s19;s13;s21;s9s18;s11s19;s12s21;s14s16;s15s17;s13;s20;s22;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s28;s29;s30;/rC:;8.3096,.4834,0;-.6235,.7818,0;5.4017,3.3094,0;6.4017,3.3094,0;9.1564,1.0154,0;1,0,0;7.3347,.7059,0;-.401,1.7568,0;4.2677,.8725,0;4.7782,2.5276,0;7.0252,2.5276,0;9.3789,1.9904,0;6.8027,1.5527,0;1.6235,.7818,0;5.0007,1.5527,0;3.3121,1.1672,0;1.401,1.7568,0;3.0896,2.1422,0;2.134,2.4369,0;8.8469,2.8371,0;8.7814,4.5859,0;.5,2.1906,0;3.8226,2.8223,0;7.8719,3.0596,0;5.9017,1.1188,0;2.5791,.4871,0;10.5692,3.2732,0;1.3369,3.0407,0;8.744,5.5852,0;-.2169,-.4505,0;8.3934,-.0095,0;-1.111,.6706,0;5.1848,3.7599,0;6.6187,3.7599,0;9.5641,.7261,0;1.4505,-.2169,0;.8887,-.4875,0;7.3534,.2063,0;6.8569,.5586,0;-.901,1.7568,0;-.5122,2.2442,0;4.6663,.5706,0;4.0396,.4276,0;5.2657,2.4163,0;7.433,2.2383,0;9.8209,1.7567,0;6.4118,1.8644,0;1.136,.8931,0;4.523,1.7,0;2.8343,1.3146,0;1.8788,1.6094,0;3.5674,1.9948,0;2.3621,2.8819,0;9.3246,2.9845,0;8.2818,4.5672,0;9.2811,4.6046,0;11.0567,3.1619,0;1.3991,3.5369,0;8.302,5.8188,0;

Duplicates DB07716

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07716.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07716.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07716.sdf

Formula	C₂₂H₃₀O₈
MW	422.47
InChIKey	VDRIXSJOPKVWKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.0078
PSA	106.84
MR	104.786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.44617
PM7_Total_Energy_ev	-5467.42565
PM7_Electronic_Energy_ev	-47462.67586
PM7_Dipole_Debye	4.0036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	0.577
PM7_COSMO_Area_square_ang	406.78
PM7_COSMO_Volue_cubic_ang	491.1
PM7_Electron_Affinity_ev	-0.577
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	10.133
PM7_Global_Hardness_ev	5.0665
PM7_Global_Softness_ev	0.1973749136484753
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.266625
PM7_Electrophilicity_ev	1.9891059163130367
OPENEYE_Name	(1~{R},3~{S},4~{R},5~{R},11~{S},13~{R},15~{S},17~{R},19~{Z},21~{S},22~{R},24~{S})-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol
SMILES	C1=CCOC2C(C1)OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O
Canonical_SMILES	OC[C@H]1O[C@H]2C=C[C@@H]3[C@@H](O[C@@H]2CC=C[C@@H]1O)C[C@@H]1[C@@H](O3)[C@H](O)[C@@H]2[C@@H](O1)CC=CCO2
InChI	1/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2
InChI_3D	1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1
AuxInfo	1/0/N:1,3,2,6,7,8,5,4,9,10,22,13,14,12,11,15,16,17,21,20,18,19,30,28,29,23,26,25,27,24/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;w2;s1;s2;s3;;s4;s5;s6;s8s12;s7;s10s11;s10;s15;s17;s18s19;s13;s21;s9s18;s11s19;s12s21;s14s16;s15s17;s13;s20;s22;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s28;s29;s30;/rC:;8.3096,.4834,0;-.6235,.7818,0;5.4017,3.3094,0;6.4017,3.3094,0;9.1564,1.0154,0;1,0,0;7.3347,.7059,0;-.401,1.7568,0;4.2677,.8725,0;4.7782,2.5276,0;7.0252,2.5276,0;9.3789,1.9904,0;6.8027,1.5527,0;1.6235,.7818,0;5.0007,1.5527,0;3.3121,1.1672,0;1.401,1.7568,0;3.0896,2.1422,0;2.134,2.4369,0;8.8469,2.8371,0;8.7814,4.5859,0;.5,2.1906,0;3.8226,2.8223,0;7.8719,3.0596,0;5.9017,1.1188,0;2.5791,.4871,0;10.5692,3.2732,0;1.3369,3.0407,0;8.744,5.5852,0;-.2169,-.4505,0;8.3934,-.0095,0;-1.111,.6706,0;5.1848,3.7599,0;6.6187,3.7599,0;9.5641,.7261,0;1.4505,-.2169,0;.8887,-.4875,0;7.3534,.2063,0;6.8569,.5586,0;-.901,1.7568,0;-.5122,2.2442,0;4.6663,.5706,0;4.0396,.4276,0;5.2657,2.4163,0;7.433,2.2383,0;9.8209,1.7567,0;6.4118,1.8644,0;1.136,.8931,0;4.523,1.7,0;2.8343,1.3146,0;1.8788,1.6094,0;3.5674,1.9948,0;2.3621,2.8819,0;9.3246,2.9845,0;8.2818,4.5672,0;9.2811,4.6046,0;11.0567,3.1619,0;1.3991,3.5369,0;8.302,5.8188,0;
Duplicates	DB07716
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07716.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07716.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07716.sdf