CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12996 (10760)

Formula C₂₉H₃₆O₁₅

MW 624.59

InChIKey FBSKJMQYURKNSU-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 20

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.18

logP -1.0159

PSA 245.29

MR 148.423

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.95546

PM7_Total_Energy_ev -8476.34773

PM7_Electronic_Energy_ev -85798.40644

PM7_Dipole_Debye 5.15812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 552.86

PM7_COSMO_Volue_cubic_ang 706.94

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.8335986625137415

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI 1/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3

InChI_3D 1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

AuxInfo 1/0/N:26,1,2,13,3,4,14,27,29,5,6,28,22,7,8,9,10,11,12,23,15,18,16,20,21,19,17,25,24,41,33,34,35,36,30,38,37,39,40,44,31,32,42,43/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s8;s23;s27;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s18;s20;s21;s28;s15s19;s17s24;s25s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.1482,.2468,0;-1.7321,9.2116,0;5.7824,-.5264,0;-2.3708,9.981,0;6.4866,1.351,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7737,-.3601,0;-3.3611,9.8089,0;7.1309,.5795,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;;1.8182,4.0831,0;-.8675,.4975,0;2.467,4.8442,0;.8675,.4975,0;.8337,4.2588,0;-.8675,1.5027,0;2.1278,5.7904,0;.8675,1.5027,0;.4946,5.205,0;-2.5903,1.1954,0;-1.4316,7.505,0;2.1433,7.5403,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;1.1399,5.9756,0;7.4079,-1.1333,0;-3.9998,10.5784,0;8.1171,.745,0;-4.698,8.696,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8909,3.9617,0;2.1521,8.5403,0;3.5827,3.4959,0;1.2132,2.441,0;-.1475,5.9717,0;4.6551,.1641,0;-1.2394,9.2972,0;5.6068,-.9946,0;-2.1979,10.4502,0;6.6601,1.8199,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;-.321,-.3833,0;2.2498,3.8306,0;-1.36,.5838,0;2.9015,5.0916,0;1.0376,.0273,0;.8322,3.7588,0;-1.0404,1.9719,0;2.6208,5.8739,0;1.3597,1.4149,0;.0608,4.9563,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.8149,7.184,0;-1.0482,7.826,0;1.6433,7.5448,0;2.6433,7.5359,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.2316,-1.6012,0;-3.8263,11.0473,0;8.4353,.3593,0;-5.0184,9.0798,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0637,3.4925,0;1.7213,8.7941,0;

Duplicates DB12996

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12996.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12996.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12996.sdf

Formula	C₂₉H₃₆O₁₅
MW	624.59
InChIKey	FBSKJMQYURKNSU-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	20
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.18
logP	-1.0159
PSA	245.29
MR	148.423
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.95546
PM7_Total_Energy_ev	-8476.34773
PM7_Electronic_Energy_ev	-85798.40644
PM7_Dipole_Debye	5.15812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	552.86
PM7_COSMO_Volue_cubic_ang	706.94
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.8335986625137415
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI	1/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3
InChI_3D	1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
AuxInfo	1/0/N:26,1,2,13,3,4,14,27,29,5,6,28,22,7,8,9,10,11,12,23,15,18,16,20,21,19,17,25,24,41,33,34,35,36,30,38,37,39,40,44,31,32,42,43/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s8;s23;s27;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s18;s20;s21;s28;s15s19;s17s24;s25s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.1482,.2468,0;-1.7321,9.2116,0;5.7824,-.5264,0;-2.3708,9.981,0;6.4866,1.351,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7737,-.3601,0;-3.3611,9.8089,0;7.1309,.5795,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;;1.8182,4.0831,0;-.8675,.4975,0;2.467,4.8442,0;.8675,.4975,0;.8337,4.2588,0;-.8675,1.5027,0;2.1278,5.7904,0;.8675,1.5027,0;.4946,5.205,0;-2.5903,1.1954,0;-1.4316,7.505,0;2.1433,7.5403,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;1.1399,5.9756,0;7.4079,-1.1333,0;-3.9998,10.5784,0;8.1171,.745,0;-4.698,8.696,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8909,3.9617,0;2.1521,8.5403,0;3.5827,3.4959,0;1.2132,2.441,0;-.1475,5.9717,0;4.6551,.1641,0;-1.2394,9.2972,0;5.6068,-.9946,0;-2.1979,10.4502,0;6.6601,1.8199,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;-.321,-.3833,0;2.2498,3.8306,0;-1.36,.5838,0;2.9015,5.0916,0;1.0376,.0273,0;.8322,3.7588,0;-1.0404,1.9719,0;2.6208,5.8739,0;1.3597,1.4149,0;.0608,4.9563,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.8149,7.184,0;-1.0482,7.826,0;1.6433,7.5448,0;2.6433,7.5359,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.2316,-1.6012,0;-3.8263,11.0473,0;8.4353,.3593,0;-5.0184,9.0798,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0637,3.4925,0;1.7213,8.7941,0;
Duplicates	DB12996
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12996.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12996.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12996.sdf