CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03472 (3752)

Formula C₂₄H₄₄O₁₁

MW 508.6

InChIKey WUCWJXGMSXTDAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.02

logP -0.8421

PSA 178.53

MR 123.613

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.4811

PM7_Total_Energy_ev -6790.89229

PM7_Electronic_Energy_ev -61773.06805

PM7_Dipole_Debye 2.55996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 525.5

PM7_COSMO_Volue_cubic_ang 613.42

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 11.211

PM7_Global_Hardness_ev 5.6055

PM7_Global_Softness_ev 0.1783962180001784

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.401375

PM7_Electrophilicity_ev 2.0495622379805547

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

SMILES C1CCC(CC1)CCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2

InChI_3D 1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1

AuxInfo 1/0/N:21,22,1,20,2,3,23,17,4,5,24,18,19,6,13,14,9,7,8,11,12,10,16,15,32,33,29,27,28,30,31,35,25,26,34/E:(5,6)(9,10)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7;s8;s7;s8;s9;s10;s11;s12;s6;s13;s14;s17;s20;s21;s22;s23;s13s15;s14s16;s7;s8;s9;s11;s12;s18;s19;s10s15;s16s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s32;s33;/rC:8.385,14.2554,0;8.3761,13.2554,0;7.5264,14.768,0;7.4997,12.763,0;6.65,14.2757,0;6.6322,13.2707,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;6.0176,11.6322,0;-1.4725,3.1448,0;1.2288,6.7339,0;5.6664,10.6959,0;5.3152,9.7596,0;4.9639,8.8233,0;4.6127,7.887,0;4.2615,6.9507,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;8.562,14.723,0;8.8764,14.1632,0;8.8693,13.3373,0;8.542,12.7837,0;7.2099,15.1551,0;7.853,15.1466,0;7.8174,12.3769,0;7.1753,12.3826,0;6.1563,14.1966,0;6.4854,14.7479,0;6.141,13.3643,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;6.4857,11.4566,0;5.5494,11.8078,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;6.1345,10.5203,0;5.1982,10.8715,0;5.7833,9.584,0;4.847,9.9352,0;5.4321,8.6477,0;4.4958,8.9989,0;5.0809,7.7114,0;4.1446,8.0626,0;4.7297,6.7751,0;3.7934,7.1263,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates DB03472

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03472.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03472.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03472.sdf

Formula	C₂₄H₄₄O₁₁
MW	508.6
InChIKey	WUCWJXGMSXTDAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.02
logP	-0.8421
PSA	178.53
MR	123.613
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.4811
PM7_Total_Energy_ev	-6790.89229
PM7_Electronic_Energy_ev	-61773.06805
PM7_Dipole_Debye	2.55996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	525.5
PM7_COSMO_Volue_cubic_ang	613.42
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	11.211
PM7_Global_Hardness_ev	5.6055
PM7_Global_Softness_ev	0.1783962180001784
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.401375
PM7_Electrophilicity_ev	2.0495622379805547
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(6-cyclohexylhexoxy)-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CCC(CC1)CCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2
InChI_3D	1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
AuxInfo	1/0/N:21,22,1,20,2,3,23,17,4,5,24,18,19,6,13,14,9,7,8,11,12,10,16,15,32,33,29,27,28,30,31,35,25,26,34/E:(5,6)(9,10)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7;s8;s7;s8;s9;s10;s11;s12;s6;s13;s14;s17;s20;s21;s22;s23;s13s15;s14s16;s7;s8;s9;s11;s12;s18;s19;s10s15;s16s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s32;s33;/rC:8.385,14.2554,0;8.3761,13.2554,0;7.5264,14.768,0;7.4997,12.763,0;6.65,14.2757,0;6.6322,13.2707,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;6.0176,11.6322,0;-1.4725,3.1448,0;1.2288,6.7339,0;5.6664,10.6959,0;5.3152,9.7596,0;4.9639,8.8233,0;4.6127,7.887,0;4.2615,6.9507,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;8.562,14.723,0;8.8764,14.1632,0;8.8693,13.3373,0;8.542,12.7837,0;7.2099,15.1551,0;7.853,15.1466,0;7.8174,12.3769,0;7.1753,12.3826,0;6.1563,14.1966,0;6.4854,14.7479,0;6.141,13.3643,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;6.4857,11.4566,0;5.5494,11.8078,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;6.1345,10.5203,0;5.1982,10.8715,0;5.7833,9.584,0;4.847,9.9352,0;5.4321,8.6477,0;4.4958,8.9989,0;5.0809,7.7114,0;4.1446,8.0626,0;4.7297,6.7751,0;3.7934,7.1263,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	DB03472
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03472.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03472.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03472.sdf