CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17273_s0_t0 (13421)

Formula C₂₈H₃₀O₁₂

MW 558.54

InChIKey HLNZYALGGXMQQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.25

logP 1.1984

PSA 178.28

MR 132.395

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.1447

PM7_Total_Energy_ev -7386.6165

PM7_Electronic_Energy_ev -71848.02013

PM7_Dipole_Debye 5.81879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -2.428

PM7_COSMO_Area_square_ang 484.84

PM7_COSMO_Volue_cubic_ang 598.76

PM7_Electron_Affinity_ev 2.428

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 6.817

PM7_Global_Hardness_ev 3.4085

PM7_Global_Softness_ev 0.29338418659234267

PM7_Chemical_Potential_ev -5.8365

PM7_Electronigativity_ev 5.8365

PM7_Back_Donation_Energy_ev -0.852125

PM7_Electrophilicity_ev 4.9970268813260965

OPENEYE_Name (1~{S},7~{S},11~{R},13~{S},19~{S},20~{R},23~{R})-3,17,19-trihydroxy-23-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0^{2,18}.0^{4,16}.0^{6,14}.0^{7,11}]tricosa-2,4(16),6(14),17-tetraene-5,9,15-trione

SMILES c12c(c(c3c(c1O)C4CC(C3(C(O4)C)O)OC5CCC(C(O5)C)O)O)C(=O)C6=C(C2=O)C7C(CC(=O)O7)OC6C

Canonical_SMILES O=C1O[C@@H]2[C@@H](C1)O[C@H](C1=C2C(=O)c2c(C1=O)c(O)c1c(c2O)[C@H]2O[C@@H]([C@]1(O)[C@@H](C2)O[C@H]1CC[C@@H]([C@@H](O1)C)O)C)C

InChI 1/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3

InChI_3D 1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16-,27+,28-/m0/s1

AuxInfo 1/0/N:27,26,28,13,14,15,12,22,18,23,20,16,19,21,11,24,10,3,1,2,9,4,8,5,7,6,17,25,38,31,30,36,29,37,39,34,35,33,40,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s7;s8d9;;s11;;s13;;s3s15;s9;s10;s12s17;s13;s15;s20;;s14;s4s21s23;s18;s22;s23;d7;d8;d11;s11s17;s16s23;s18s19;s22s24;s5;s6;s20;s25;s21s24;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;s38;s39;/rC:-6.3025,2.1447,0;-6.3005,1.1447,0;-4.5704,2.1481,0;-4.5685,1.1481,0;-5.4375,2.6464,0;-5.4335,.6464,0;-7.1695,2.643,0;-7.1656,.643,0;-8.0345,2.1413,0;-8.0326,1.1413,0;-10.1061,3.7199,0;-10.511,2.8056,0;;-.8675,.4975,0;-2.8384,2.1515,0;-3.7054,2.6498,0;-8.9015,2.6396,0;-8.8976,.6396,0;-9.7666,2.1379,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-3.6995,-.3502,0;-.8675,1.5027,0;-3.7015,.6498,0;-8.2533,-.1252,0;1.2132,2.441,0;-2.715,-.1746,0;-7.1715,3.643,0;-7.1636,-.357,0;-10.6078,4.5849,0;-9.1114,3.6173,0;-4.5645,-.8519,0;-9.7646,1.1379,0;0,2.0104,0;-5.4394,3.6464,0;-5.4301,-1.1036,0;2.5912,.7997,0;-4.5665,.1481,0;-1.852,1.3271,0;-10.8041,2.4005,0;-10.9445,3.0547,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.6683,2.6217,0;-2.3458,2.0657,0;-3.2729,2.9007,0;-8.4976,2.9343,0;-9.2183,.256,0;-9.3331,1.8887,0;1.0376,.0273,0;-2.6645,.682,0;1.3597,1.4149,0;-3.5276,-.8197,0;-1.0404,1.9719,0;-7.8709,.197,0;-8.6357,-.4473,0;-7.9312,-.5076,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.6272,-.6668,0;-2.2228,-.0868,0;-2.8028,.3176,0;-5.8729,3.8956,0;-5.8626,-1.3544,0;2.9122,.4164,0;-4.5655,-.3519,0;

Duplicates DB17273_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17273_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17273_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17273_s0_t0.sdf

Formula	C₂₈H₃₀O₁₂
MW	558.54
InChIKey	HLNZYALGGXMQQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.25
logP	1.1984
PSA	178.28
MR	132.395
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.1447
PM7_Total_Energy_ev	-7386.6165
PM7_Electronic_Energy_ev	-71848.02013
PM7_Dipole_Debye	5.81879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-2.428
PM7_COSMO_Area_square_ang	484.84
PM7_COSMO_Volue_cubic_ang	598.76
PM7_Electron_Affinity_ev	2.428
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	6.817
PM7_Global_Hardness_ev	3.4085
PM7_Global_Softness_ev	0.29338418659234267
PM7_Chemical_Potential_ev	-5.8365
PM7_Electronigativity_ev	5.8365
PM7_Back_Donation_Energy_ev	-0.852125
PM7_Electrophilicity_ev	4.9970268813260965
OPENEYE_Name	(1~{S},7~{S},11~{R},13~{S},19~{S},20~{R},23~{R})-3,17,19-trihydroxy-23-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0^{2,18}.0^{4,16}.0^{6,14}.0^{7,11}]tricosa-2,4(16),6(14),17-tetraene-5,9,15-trione
SMILES	c12c(c(c3c(c1O)C4CC(C3(C(O4)C)O)OC5CCC(C(O5)C)O)O)C(=O)C6=C(C2=O)C7C(CC(=O)O7)OC6C
Canonical_SMILES	O=C1O[C@@H]2[C@@H](C1)O[C@H](C1=C2C(=O)c2c(C1=O)c(O)c1c(c2O)[C@H]2O[C@@H]([C@]1(O)[C@@H](C2)O[C@H]1CC[C@@H]([C@@H](O1)C)O)C)C
InChI	1/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3
InChI_3D	1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16-,27+,28-/m0/s1
AuxInfo	1/0/N:27,26,28,13,14,15,12,22,18,23,20,16,19,21,11,24,10,3,1,2,9,4,8,5,7,6,17,25,38,31,30,36,29,37,39,34,35,33,40,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s7;s8d9;;s11;;s13;;s3s15;s9;s10;s12s17;s13;s15;s20;;s14;s4s21s23;s18;s22;s23;d7;d8;d11;s11s17;s16s23;s18s19;s22s24;s5;s6;s20;s25;s21s24;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;s38;s39;/rC:-6.3025,2.1447,0;-6.3005,1.1447,0;-4.5704,2.1481,0;-4.5685,1.1481,0;-5.4375,2.6464,0;-5.4335,.6464,0;-7.1695,2.643,0;-7.1656,.643,0;-8.0345,2.1413,0;-8.0326,1.1413,0;-10.1061,3.7199,0;-10.511,2.8056,0;;-.8675,.4975,0;-2.8384,2.1515,0;-3.7054,2.6498,0;-8.9015,2.6396,0;-8.8976,.6396,0;-9.7666,2.1379,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-3.6995,-.3502,0;-.8675,1.5027,0;-3.7015,.6498,0;-8.2533,-.1252,0;1.2132,2.441,0;-2.715,-.1746,0;-7.1715,3.643,0;-7.1636,-.357,0;-10.6078,4.5849,0;-9.1114,3.6173,0;-4.5645,-.8519,0;-9.7646,1.1379,0;0,2.0104,0;-5.4394,3.6464,0;-5.4301,-1.1036,0;2.5912,.7997,0;-4.5665,.1481,0;-1.852,1.3271,0;-10.8041,2.4005,0;-10.9445,3.0547,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.6683,2.6217,0;-2.3458,2.0657,0;-3.2729,2.9007,0;-8.4976,2.9343,0;-9.2183,.256,0;-9.3331,1.8887,0;1.0376,.0273,0;-2.6645,.682,0;1.3597,1.4149,0;-3.5276,-.8197,0;-1.0404,1.9719,0;-7.8709,.197,0;-8.6357,-.4473,0;-7.9312,-.5076,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.6272,-.6668,0;-2.2228,-.0868,0;-2.8028,.3176,0;-5.8729,3.8956,0;-5.8626,-1.3544,0;2.9122,.4164,0;-4.5655,-.3519,0;
Duplicates	DB17273_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17273_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17273_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17273_s0_t0.sdf