CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13490 (11249)

Formula C₃₀H₃₆O₁₆

MW 652.6

InChIKey XYFLWVOTXWXNAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 16

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.77

logP -1.4242

PSA 247.43

MR 154.263

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.75454

PM7_Total_Energy_ev -8893.89491

PM7_Electronic_Energy_ev -92907.29196

PM7_Dipole_Debye 9.06658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 569.25

PM7_COSMO_Volue_cubic_ang 720.26

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.9712054540967423

OPENEYE_Name 5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxy-phenyl)-7-[(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-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3OCCO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O)OC

Canonical_SMILES OCCOc1cc(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)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)OC

InChI 1/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3

InChI_3D 1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1

AuxInfo 1/0/N:26,27,1,2,29,30,3,5,4,13,28,22,6,11,10,15,9,14,12,8,23,7,18,19,16,17,21,20,25,24,42,35,31,38,39,36,37,41,40,44,45,46,33,43,32,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;s23;;s29;d15;s8s14;s22s25;s23s24;s10;s16;s17;s18;s19;s20;s21;s29;s11s24;s9s27;s12s30;s25s28;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;6.9464,4.0016,0;-3.1468,2.3351,0;-.8651,-2.4969,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;6.9541,.9939,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-1.7314,-2.9964,0;-.8675,1.5031,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.7933,1.5722,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-2.7654,2.0119,0;-3.5283,2.6584,0;-1.1149,-2.0638,0;-.6153,-2.93,0;.251,-2.4305,0;-.2486,-1.5642,0;7.3874,1.2435,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;-2.1643,-2.7462,0;

Duplicates DB13490

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13490.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13490.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13490.sdf

Formula	C₃₀H₃₆O₁₆
MW	652.6
InChIKey	XYFLWVOTXWXNAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	16
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.77
logP	-1.4242
PSA	247.43
MR	154.263
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.75454
PM7_Total_Energy_ev	-8893.89491
PM7_Electronic_Energy_ev	-92907.29196
PM7_Dipole_Debye	9.06658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	569.25
PM7_COSMO_Volue_cubic_ang	720.26
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.9712054540967423
OPENEYE_Name	5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxy-phenyl)-7-[(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-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3OCCO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O)OC
Canonical_SMILES	OCCOc1cc(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)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)OC
InChI	1/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3
InChI_3D	1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
AuxInfo	1/0/N:26,27,1,2,29,30,3,5,4,13,28,22,6,11,10,15,9,14,12,8,23,7,18,19,16,17,21,20,25,24,42,35,31,38,39,36,37,41,40,44,45,46,33,43,32,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;s23;;s29;d15;s8s14;s22s25;s23s24;s10;s16;s17;s18;s19;s20;s21;s29;s11s24;s9s27;s12s30;s25s28;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;6.9464,4.0016,0;-3.1468,2.3351,0;-.8651,-2.4969,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;6.9541,.9939,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-1.7314,-2.9964,0;-.8675,1.5031,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.7933,1.5722,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-2.7654,2.0119,0;-3.5283,2.6584,0;-1.1149,-2.0638,0;-.6153,-2.93,0;.251,-2.4305,0;-.2486,-1.5642,0;7.3874,1.2435,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;-2.1643,-2.7462,0;
Duplicates	DB13490
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13490.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13490.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13490.sdf