CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02237 (2495)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey UYQJCPNSAVWAFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 21

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -7.82

logP -9.9062

PSA 355.67

MR 134.115

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -894.23845

PM7_Total_Energy_ev -9714.93017

PM7_Electronic_Energy_ev -107396.83188

PM7_Dipole_Debye 6.32501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev 0.341

PM7_COSMO_Area_square_ang 523.65

PM7_COSMO_Volue_cubic_ang 722.79

PM7_Electron_Affinity_ev -0.341

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 10.365

PM7_Global_Hardness_ev 5.1825

PM7_Global_Softness_ev 0.1929570670525808

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.295625

PM7_Electrophilicity_ev 2.2614686203569705

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2

InChI_3D 1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1

AuxInfo 1/0/N:1,20,17,19,18,21,22,11,13,12,23,5,2,4,3,8,10,9,24,6,7,14,16,15,25,39,36,38,37,40,41,42,32,29,31,30,33,35,34,26,28,27,45,43,44/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s1;s20;s21;s22s23;d1;s11s14;s12s15;s13s16;s2;s3;s4;s5;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s6s14;s7s15;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.1824,11.5763,0;;2.6828,3.5806,0;5.3865,7.1453,0;-.8675,.4975,0;1.8182,4.0831,0;4.5249,7.6529,0;.8675,.4975,0;3.5532,4.073,0;6.2598,7.6326,0;-.8675,1.5027,0;1.8241,5.0883,0;4.5367,8.6581,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-1.4725,3.1448,0;1.2288,6.7339,0;2.8104,8.371,0;8.8534,9.7927,0;5.1166,11.2196,0;7.9192,10.1494,0;6.0508,10.8629,0;6.985,10.5061,0;3.4063,10.9456,0;0,2.0104,0;2.6946,5.5909,0;5.4101,9.1556,0;1.1236,-1.3417,0;3.7985,2.2323,0;6.4943,5.7905,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;7.2467,7.7937,0;-1.8182,4.0831,0;.8886,7.6743,0;1.824,8.207,0;9.7877,9.436,0;4.7599,10.2853,0;7.5625,9.2152,0;6.4075,11.7971,0;1.2132,2.441,0;3.9103,6.0144,0;6.6283,9.5719,0;4.1033,12.07,0;-.321,-.3833,0;2.3595,3.1991,0;5.061,6.7658,0;-1.36,.5838,0;1.3262,4.1724,0;4.0335,7.7451,0;1.0376,.0273,0;3.7205,3.6018,0;6.4244,7.1604,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.3694,9.1292,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5441,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;2.7284,8.8643,0;2.8924,7.8778,0;9.0318,10.2598,0;8.6751,9.3256,0;5.2949,11.6867,0;8.0976,10.6166,0;5.8724,10.3957,0;7.1634,10.9733,0;.9521,-1.8113,0;3.6242,1.7637,0;6.3173,5.3229,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;7.5632,7.4066,0;-2.311,4.168,0;.3963,7.7621,0;1.5063,8.5932,0;10.1757,9.7514,0;4.2662,10.2062,0;7.8779,8.8272,0;6.0921,12.1851,0;

Duplicates DB02237

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02237.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02237.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02237.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	UYQJCPNSAVWAFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	21
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-7.82
logP	-9.9062
PSA	355.67
MR	134.115
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-894.23845
PM7_Total_Energy_ev	-9714.93017
PM7_Electronic_Energy_ev	-107396.83188
PM7_Dipole_Debye	6.32501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	0.341
PM7_COSMO_Area_square_ang	523.65
PM7_COSMO_Volue_cubic_ang	722.79
PM7_Electron_Affinity_ev	-0.341
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	10.365
PM7_Global_Hardness_ev	5.1825
PM7_Global_Softness_ev	0.1929570670525808
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.295625
PM7_Electrophilicity_ev	2.2614686203569705
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2
InChI_3D	1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1
AuxInfo	1/0/N:1,20,17,19,18,21,22,11,13,12,23,5,2,4,3,8,10,9,24,6,7,14,16,15,25,39,36,38,37,40,41,42,32,29,31,30,33,35,34,26,28,27,45,43,44/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s1;s20;s21;s22s23;d1;s11s14;s12s15;s13s16;s2;s3;s4;s5;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s6s14;s7s15;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.1824,11.5763,0;;2.6828,3.5806,0;5.3865,7.1453,0;-.8675,.4975,0;1.8182,4.0831,0;4.5249,7.6529,0;.8675,.4975,0;3.5532,4.073,0;6.2598,7.6326,0;-.8675,1.5027,0;1.8241,5.0883,0;4.5367,8.6581,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-1.4725,3.1448,0;1.2288,6.7339,0;2.8104,8.371,0;8.8534,9.7927,0;5.1166,11.2196,0;7.9192,10.1494,0;6.0508,10.8629,0;6.985,10.5061,0;3.4063,10.9456,0;0,2.0104,0;2.6946,5.5909,0;5.4101,9.1556,0;1.1236,-1.3417,0;3.7985,2.2323,0;6.4943,5.7905,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;7.2467,7.7937,0;-1.8182,4.0831,0;.8886,7.6743,0;1.824,8.207,0;9.7877,9.436,0;4.7599,10.2853,0;7.5625,9.2152,0;6.4075,11.7971,0;1.2132,2.441,0;3.9103,6.0144,0;6.6283,9.5719,0;4.1033,12.07,0;-.321,-.3833,0;2.3595,3.1991,0;5.061,6.7658,0;-1.36,.5838,0;1.3262,4.1724,0;4.0335,7.7451,0;1.0376,.0273,0;3.7205,3.6018,0;6.4244,7.1604,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.3694,9.1292,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5441,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;2.7284,8.8643,0;2.8924,7.8778,0;9.0318,10.2598,0;8.6751,9.3256,0;5.2949,11.6867,0;8.0976,10.6166,0;5.8724,10.3957,0;7.1634,10.9733,0;.9521,-1.8113,0;3.6242,1.7637,0;6.3173,5.3229,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;7.5632,7.4066,0;-2.311,4.168,0;.3963,7.7621,0;1.5063,8.5932,0;10.1757,9.7514,0;4.2662,10.2062,0;7.8779,8.8272,0;6.0921,12.1851,0;
Duplicates	DB02237
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02237.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02237.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02237.sdf