CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15943 (12669)

Formula C₂₉H₃₆O₁₅

MW 624.59

InChIKey FDHNLHLOJLLXDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.56

logP -0.9584

PSA 234.29

MR 148.645

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.09458

PM7_Total_Energy_ev -8475.37274

PM7_Electronic_Energy_ev -88075.18035

PM7_Dipole_Debye 7.8507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 547.58

PM7_COSMO_Volue_cubic_ang 720.57

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.4502666583166333

OPENEYE_Name (~{E})-3-(3-hydroxy-4-methoxy-phenyl)-1-[2-hydroxy-6-methoxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC3C(C(C(C(O3)COC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O)OC

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1C(=O)/C=C/c1ccc(c(c1)O)OC)O

InChI 1/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3

InChI_3D 1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

AuxInfo 1/0/N:26,27,28,13,1,14,2,3,4,5,29,22,6,10,15,9,11,8,12,23,7,18,19,16,17,21,20,25,24,30,33,34,37,38,35,36,40,39,42,43,44,31,41,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;;s23;d15;s22s25;s23s24;s9;s11;s16;s17;s18;s19;s20;s21;s10s24;s8s27;s12s28;s25s29;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.2616,14.4599,0;2.6331,15.2378,0;1.915,13.3656,0;3.7426,8.3929,0;2.1189,9.0048,0;2.9076,13.5246,0;3.4605,10.1049,0;1.6406,15.0788,0;1.2765,14.1419,0;2.7563,8.2275,0;4.0979,9.3277,0;2.4678,9.9474,0;3.5394,12.7495,0;3.184,11.8148,0;3.8159,11.0397,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;3.9078,6.0112,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;3.0403,6.5189,0;.8675,1.5027,0;-1.4725,3.1448,0;1.3717,16.7898,0;.847,10.5582,0;1.5589,3.3794,0;4.803,11.1993,0;0,2.0104,0;2.1639,6.0266,0;.2891,13.9837,0;5.0848,9.4888,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;4.2563,6.9485,0;2.5912,.7997,0;2.4051,7.2912,0;1.0122,15.8567,0;1.8337,10.7207,0;1.2132,2.441,0;3.7553,14.539,0;2.8122,15.7046,0;1.7381,12.898,0;4.0596,8.0063,0;1.6258,8.9221,0;4.033,12.8293,0;2.6904,11.735,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;4.3995,5.9205,0;1.0376,.0273,0;-1.3597,1.4149,0;1.6717,5.1093,0;3.3647,6.8994,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.8383,16.6101,0;.9051,16.9696,0;1.5514,17.2564,0;.9282,10.0648,0;.7657,11.0515,0;.3536,10.4769,0;2.0281,3.2065,0;1.0898,3.5522,0;-.0262,14.3717,0;5.2618,9.9564,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;4.7493,7.0319,0;2.9122,.4164,0;

Duplicates DB15943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15943.sdf

Formula	C₂₉H₃₆O₁₅
MW	624.59
InChIKey	FDHNLHLOJLLXDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.56
logP	-0.9584
PSA	234.29
MR	148.645
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.09458
PM7_Total_Energy_ev	-8475.37274
PM7_Electronic_Energy_ev	-88075.18035
PM7_Dipole_Debye	7.8507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	547.58
PM7_COSMO_Volue_cubic_ang	720.57
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.4502666583166333
OPENEYE_Name	(~{E})-3-(3-hydroxy-4-methoxy-phenyl)-1-[2-hydroxy-6-methoxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC3C(C(C(C(O3)COC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O)OC
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1C(=O)/C=C/c1ccc(c(c1)O)OC)O
InChI	1/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3
InChI_3D	1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
AuxInfo	1/0/N:26,27,28,13,1,14,2,3,4,5,29,22,6,10,15,9,11,8,12,23,7,18,19,16,17,21,20,25,24,30,33,34,37,38,35,36,40,39,42,43,44,31,41,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;;s23;d15;s22s25;s23s24;s9;s11;s16;s17;s18;s19;s20;s21;s10s24;s8s27;s12s28;s25s29;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.2616,14.4599,0;2.6331,15.2378,0;1.915,13.3656,0;3.7426,8.3929,0;2.1189,9.0048,0;2.9076,13.5246,0;3.4605,10.1049,0;1.6406,15.0788,0;1.2765,14.1419,0;2.7563,8.2275,0;4.0979,9.3277,0;2.4678,9.9474,0;3.5394,12.7495,0;3.184,11.8148,0;3.8159,11.0397,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;3.9078,6.0112,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;3.0403,6.5189,0;.8675,1.5027,0;-1.4725,3.1448,0;1.3717,16.7898,0;.847,10.5582,0;1.5589,3.3794,0;4.803,11.1993,0;0,2.0104,0;2.1639,6.0266,0;.2891,13.9837,0;5.0848,9.4888,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;4.2563,6.9485,0;2.5912,.7997,0;2.4051,7.2912,0;1.0122,15.8567,0;1.8337,10.7207,0;1.2132,2.441,0;3.7553,14.539,0;2.8122,15.7046,0;1.7381,12.898,0;4.0596,8.0063,0;1.6258,8.9221,0;4.033,12.8293,0;2.6904,11.735,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;4.3995,5.9205,0;1.0376,.0273,0;-1.3597,1.4149,0;1.6717,5.1093,0;3.3647,6.8994,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.8383,16.6101,0;.9051,16.9696,0;1.5514,17.2564,0;.9282,10.0648,0;.7657,11.0515,0;.3536,10.4769,0;2.0281,3.2065,0;1.0898,3.5522,0;-.0262,14.3717,0;5.2618,9.9564,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;4.7493,7.0319,0;2.9122,.4164,0;
Duplicates	DB15943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15943.sdf