CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00773 (871)

Formula C₂₉H₃₂O₁₃

MW 588.56

InChIKey VJJPUSNTGOMMGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.17

logP 1.3386

PSA 160.83

MR 139.108

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.9601

PM7_Total_Energy_ev -7830.16242

PM7_Electronic_Energy_ev -78724.78291

PM7_Dipole_Debye 5.65017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 517.04

PM7_COSMO_Volue_cubic_ang 644.19

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.4557853300733496

OPENEYE_Name (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-[[(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{S})-7,8-dihydroxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

SMILES c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)O)OC)OC6C(C(C7C(O6)COC(O7)C)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C

InChI 1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3

InChI_3D 1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1

AuxInfo 1/0/N:27,28,29,3,4,1,2,14,15,16,26,7,5,6,20,8,9,10,11,21,17,19,12,23,24,18,22,13,25,37,38,39,30,40,41,34,33,31,32,36,35,42/E:(2,3)(4,5)(18,19)(34,35)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;;s5s7;s6;s13s17;s14s18s19;s15;s21;s22;s23;s24;;s26;;;d13;s8s16;s9s16;s13s14;s15s26;s21s25;s22s26;s12;s23;s24;s10s28;s11s29;s18s25;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s37;s38;s39;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-6.2693,-2.1528,0;-4.9383,-3.2658,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.9141,-2.9239,0;-5.5831,-4.0369,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;-7.6603,5.1516,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-6.7954,4.6464,0;-5.9243,5.149,0;-5.0536,4.6515,0;-5.0559,3.6438,0;-5.927,3.1412,0;-6.7898,6.6536,0;-5.6679,7.9967,0;-8.2395,-1.8089,0;-5.876,-5.744,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.6615,6.1522,0;-6.7957,3.6464,0;-5.9169,6.1545,0;-7.2158,-4.637,0;-4.7136,5.5919,0;-3.332,3.9448,0;-7.8987,-2.749,0;-5.2368,-4.975,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4404,-1.683,0;-4.4456,-3.3511,0;-6.4304,1.0922,0;-5.794,1.2989,0;-7.8327,4.6823,0;-8.1526,5.2389,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-6.794,5.1464,0;-5.9232,4.649,0;-4.5612,4.5646,0;-4.8854,3.1738,0;-6.2493,2.7589,0;-7.1113,7.0365,0;-6.0517,8.3173,0;-5.2842,7.6762,0;-5.3474,8.3805,0;-7.7694,-1.6385,0;-8.4099,-1.3388,0;-8.7096,-1.9793,0;-5.4915,-6.0636,0;-6.1956,-6.1285,0;-6.2605,-5.4244,0;-7.7084,-4.551,0;-4.2214,5.6799,0;-3.0113,3.5613,0;

Duplicates DB00773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00773.sdf

Formula	C₂₉H₃₂O₁₃
MW	588.56
InChIKey	VJJPUSNTGOMMGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.17
logP	1.3386
PSA	160.83
MR	139.108
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.9601
PM7_Total_Energy_ev	-7830.16242
PM7_Electronic_Energy_ev	-78724.78291
PM7_Dipole_Debye	5.65017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	517.04
PM7_COSMO_Volue_cubic_ang	644.19
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.4557853300733496
OPENEYE_Name	(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-[[(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{S})-7,8-dihydroxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES	c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)O)OC)OC6C(C(C7C(O6)COC(O7)C)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
InChI	1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3
InChI_3D	1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
AuxInfo	1/0/N:27,28,29,3,4,1,2,14,15,16,26,7,5,6,20,8,9,10,11,21,17,19,12,23,24,18,22,13,25,37,38,39,30,40,41,34,33,31,32,36,35,42/E:(2,3)(4,5)(18,19)(34,35)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;;s5s7;s6;s13s17;s14s18s19;s15;s21;s22;s23;s24;;s26;;;d13;s8s16;s9s16;s13s14;s15s26;s21s25;s22s26;s12;s23;s24;s10s28;s11s29;s18s25;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s37;s38;s39;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-6.2693,-2.1528,0;-4.9383,-3.2658,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.9141,-2.9239,0;-5.5831,-4.0369,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;-7.6603,5.1516,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-6.7954,4.6464,0;-5.9243,5.149,0;-5.0536,4.6515,0;-5.0559,3.6438,0;-5.927,3.1412,0;-6.7898,6.6536,0;-5.6679,7.9967,0;-8.2395,-1.8089,0;-5.876,-5.744,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.6615,6.1522,0;-6.7957,3.6464,0;-5.9169,6.1545,0;-7.2158,-4.637,0;-4.7136,5.5919,0;-3.332,3.9448,0;-7.8987,-2.749,0;-5.2368,-4.975,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4404,-1.683,0;-4.4456,-3.3511,0;-6.4304,1.0922,0;-5.794,1.2989,0;-7.8327,4.6823,0;-8.1526,5.2389,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-6.794,5.1464,0;-5.9232,4.649,0;-4.5612,4.5646,0;-4.8854,3.1738,0;-6.2493,2.7589,0;-7.1113,7.0365,0;-6.0517,8.3173,0;-5.2842,7.6762,0;-5.3474,8.3805,0;-7.7694,-1.6385,0;-8.4099,-1.3388,0;-8.7096,-1.9793,0;-5.4915,-6.0636,0;-6.1956,-6.1285,0;-6.2605,-5.4244,0;-7.7084,-4.551,0;-4.2214,5.6799,0;-3.0113,3.5613,0;
Duplicates	DB00773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00773.sdf