CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02717 (2992)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey LUEWUZLMQUOBSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 21

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -7.92

logP -9.7488

PSA 347.83

MR 132.886

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -879.46649

PM7_Total_Energy_ev -9714.54234

PM7_Electronic_Energy_ev -97728.5252

PM7_Dipole_Debye 17.32028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 577.82

PM7_COSMO_Volue_cubic_ang 710.16

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 10.096

PM7_Global_Hardness_ev 5.048

PM7_Global_Softness_ev 0.19809825673534073

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.262

PM7_Electrophilicity_ev 2.4534993066561013

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[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)O

InChI 1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2

InChI_3D 1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1

AuxInfo 1/0/N:21,22,23,24,13,14,15,16,5,1,2,3,4,10,9,12,11,6,7,8,17,18,20,19,39,40,41,42,33,29,30,31,32,35,34,37,36,38,26,25,28,27,44,43,45/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s13s18;s14s17;s15s19;s16s20;s1;s2;s3;s4;s5;s9;s10;s11;s12;s17;s21;s22;s23;s24;s7s18;s6s20;s8s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;8.1111,10.6941,0;2.6828,3.5806,0;5.3865,7.1453,0;-.8675,.4975,0;7.2525,11.2068,0;1.8182,4.0831,0;4.5249,7.6529,0;.8675,.4975,0;8.9873,11.1763,0;3.5532,4.073,0;6.2598,7.6326,0;-.8675,1.5027,0;7.2702,12.2119,0;1.8241,5.0883,0;4.5367,8.6581,0;9.005,12.1813,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-1.4725,3.1448,0;6.6942,13.8643,0;1.2288,6.7339,0;3.951,10.3072,0;0,2.0104,0;8.1465,12.7042,0;2.6946,5.5909,0;5.4101,9.1556,0;1.1236,-1.3417,0;9.2109,9.3329,0;3.7985,2.2323,0;6.4943,5.7905,0;-1.4629,-1.1481,0;2.5912,.7997,0;10.716,11.4481,0;5.2786,4.365,0;7.9869,7.9145,0;9.3671,13.1134,0;-1.8182,4.0831,0;6.3651,14.8086,0;.8886,7.6743,0;3.6164,11.2495,0;1.2132,2.441,0;6.6283,9.5719,0;3.9103,6.0144,0;-.321,-.3833,0;7.7834,10.3165,0;2.3595,3.1991,0;5.061,6.7658,0;-1.36,.5838,0;6.7616,11.3018,0;1.3262,4.1724,0;4.0335,7.7451,0;1.0376,.0273,0;9.1491,10.7032,0;3.7205,3.6018,0;6.4244,7.1604,0;-1.3597,1.4149,0;6.7765,12.1327,0;1.3314,5.0034,0;4.0435,8.5761,0;9.4956,12.0849,0;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;6.2221,13.6998,0;7.1664,14.0289,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;.9521,-1.8113,0;9.0312,8.8663,0;3.6242,1.7637,0;6.3173,5.3229,0;-1.9551,-1.2359,0;2.9122,.4164,0;11.0303,11.0592,0;5.5974,3.9798,0;8.3034,7.5275,0;9.0541,13.5033,0;-2.311,4.168,0;5.8739,14.9022,0;.3963,7.7621,0;3.1247,11.3402,0;

Duplicates DB02717

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02717.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02717.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02717.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	LUEWUZLMQUOBSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	21
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-7.92
logP	-9.7488
PSA	347.83
MR	132.886
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-879.46649
PM7_Total_Energy_ev	-9714.54234
PM7_Electronic_Energy_ev	-97728.5252
PM7_Dipole_Debye	17.32028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	577.82
PM7_COSMO_Volue_cubic_ang	710.16
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	10.096
PM7_Global_Hardness_ev	5.048
PM7_Global_Softness_ev	0.19809825673534073
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.262
PM7_Electrophilicity_ev	2.4534993066561013
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[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)O
InChI	1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2
InChI_3D	1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
AuxInfo	1/0/N:21,22,23,24,13,14,15,16,5,1,2,3,4,10,9,12,11,6,7,8,17,18,20,19,39,40,41,42,33,29,30,31,32,35,34,37,36,38,26,25,28,27,44,43,45/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s13s18;s14s17;s15s19;s16s20;s1;s2;s3;s4;s5;s9;s10;s11;s12;s17;s21;s22;s23;s24;s7s18;s6s20;s8s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;8.1111,10.6941,0;2.6828,3.5806,0;5.3865,7.1453,0;-.8675,.4975,0;7.2525,11.2068,0;1.8182,4.0831,0;4.5249,7.6529,0;.8675,.4975,0;8.9873,11.1763,0;3.5532,4.073,0;6.2598,7.6326,0;-.8675,1.5027,0;7.2702,12.2119,0;1.8241,5.0883,0;4.5367,8.6581,0;9.005,12.1813,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-1.4725,3.1448,0;6.6942,13.8643,0;1.2288,6.7339,0;3.951,10.3072,0;0,2.0104,0;8.1465,12.7042,0;2.6946,5.5909,0;5.4101,9.1556,0;1.1236,-1.3417,0;9.2109,9.3329,0;3.7985,2.2323,0;6.4943,5.7905,0;-1.4629,-1.1481,0;2.5912,.7997,0;10.716,11.4481,0;5.2786,4.365,0;7.9869,7.9145,0;9.3671,13.1134,0;-1.8182,4.0831,0;6.3651,14.8086,0;.8886,7.6743,0;3.6164,11.2495,0;1.2132,2.441,0;6.6283,9.5719,0;3.9103,6.0144,0;-.321,-.3833,0;7.7834,10.3165,0;2.3595,3.1991,0;5.061,6.7658,0;-1.36,.5838,0;6.7616,11.3018,0;1.3262,4.1724,0;4.0335,7.7451,0;1.0376,.0273,0;9.1491,10.7032,0;3.7205,3.6018,0;6.4244,7.1604,0;-1.3597,1.4149,0;6.7765,12.1327,0;1.3314,5.0034,0;4.0435,8.5761,0;9.4956,12.0849,0;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;6.2221,13.6998,0;7.1664,14.0289,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;.9521,-1.8113,0;9.0312,8.8663,0;3.6242,1.7637,0;6.3173,5.3229,0;-1.9551,-1.2359,0;2.9122,.4164,0;11.0303,11.0592,0;5.5974,3.9798,0;8.3034,7.5275,0;9.0541,13.5033,0;-2.311,4.168,0;5.8739,14.9022,0;.3963,7.7621,0;3.1247,11.3402,0;
Duplicates	DB02717
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02717.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02717.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02717.sdf