CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16771 (13105)

Formula C₂₁H₂₄O₁₀

MW 436.41

InChIKey IOUVKUPGCMBWBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.05

logP -0.2024

PSA 177.14

MR 106.145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.83114

PM7_Total_Energy_ev -5855.73297

PM7_Electronic_Energy_ev -49752.87268

PM7_Dipole_Debye 3.96088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 497.41

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.618027777777778

OPENEYE_Name 1-[2,4-dihydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2

InChI_3D 1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:1,2,19,3,4,20,5,6,21,8,9,10,13,11,12,17,7,15,14,16,18,30,24,25,22,26,28,27,29,31,23/E:(1,2)(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;s14;s14;s15;s16;s8;s13s19;s17;d13;s17s18;s9;s10;s11;s14;s15;s16;s21;s12s18;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;/rC:3.9462,7.2983,0;2.3199,7.9029,0;4.2965,8.2405,0;2.6702,8.8451,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.6603,9.0187,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6112,6.197,0;2.2627,5.2597,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;4.0088,9.956,0;4.4778,1.2451,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.2644,6.9126,0;1.8271,7.8188,0;4.7897,8.3225,0;2.3504,9.2294,0;4.6727,3.037,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.5018,10.0394,0;4.9704,1.3307,0;4.3823,4.7446,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates DB16771

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16771.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16771.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16771.sdf

Formula	C₂₁H₂₄O₁₀
MW	436.41
InChIKey	IOUVKUPGCMBWBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.05
logP	-0.2024
PSA	177.14
MR	106.145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.83114
PM7_Total_Energy_ev	-5855.73297
PM7_Electronic_Energy_ev	-49752.87268
PM7_Dipole_Debye	3.96088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	497.41
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.618027777777778
OPENEYE_Name	1-[2,4-dihydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2
InChI_3D	1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:1,2,19,3,4,20,5,6,21,8,9,10,13,11,12,17,7,15,14,16,18,30,24,25,22,26,28,27,29,31,23/E:(1,2)(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;s14;s14;s15;s16;s8;s13s19;s17;d13;s17s18;s9;s10;s11;s14;s15;s16;s21;s12s18;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;/rC:3.9462,7.2983,0;2.3199,7.9029,0;4.2965,8.2405,0;2.6702,8.8451,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.6603,9.0187,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6112,6.197,0;2.2627,5.2597,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;4.0088,9.956,0;4.4778,1.2451,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.2644,6.9126,0;1.8271,7.8188,0;4.7897,8.3225,0;2.3504,9.2294,0;4.6727,3.037,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.5018,10.0394,0;4.9704,1.3307,0;4.3823,4.7446,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	DB16771
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16771.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16771.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16771.sdf