CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01633 (1871)

Formula C₁₈H₃₁FO₁₅

MW 506.43

InChIKey BZNXZJAUEMJQJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.83

logP -6.5958

PSA 248.45

MR 99.392

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -678.26743

PM7_Total_Energy_ev -7523.55219

PM7_Electronic_Energy_ev -65934.32006

PM7_Dipole_Debye 10.17608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev 0.244

PM7_COSMO_Area_square_ang 444.78

PM7_COSMO_Volue_cubic_ang 546.62

PM7_Electron_Affinity_ev -0.244

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 10.362

PM7_Global_Hardness_ev 5.181

PM7_Global_Softness_ev 0.19301293186643506

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.29525

PM7_Electrophilicity_ev 2.3522456089558

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~{S},5~{R},6~{S})-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)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)O)F)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)F)O)[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/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2

InChI_3D 1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1

AuxInfo 1/0/N:16,18,17,10,12,11,9,4,3,1,2,7,8,6,5,15,13,14,34,29,31,30,25,24,22,23,26,27,28,21,19,20,33,32/rA:65cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s10s13;s11s14;s12s15;s1;s2;s3;s4;s7;s8;s15;s16;s17;s18;s5s13;s6s14;s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;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;3.951,10.3072,0;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;6.6283,9.5719,0;-1.8182,4.0831,0;.8886,7.6743,0;3.6164,11.2495,0;1.2132,2.441,0;3.9103,6.0144,0;7.2467,7.7937,0;-.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;4.0435,8.5761,0;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;3.4799,10.1398,0;4.4222,10.4745,0;.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;6.313,9.9599,0;-2.311,4.168,0;.3963,7.7621,0;3.1247,11.3402,0;

Duplicates DB01633

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01633.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01633.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01633.sdf

Formula	C₁₈H₃₁FO₁₅
MW	506.43
InChIKey	BZNXZJAUEMJQJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.83
logP	-6.5958
PSA	248.45
MR	99.392
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-678.26743
PM7_Total_Energy_ev	-7523.55219
PM7_Electronic_Energy_ev	-65934.32006
PM7_Dipole_Debye	10.17608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	0.244
PM7_COSMO_Area_square_ang	444.78
PM7_COSMO_Volue_cubic_ang	546.62
PM7_Electron_Affinity_ev	-0.244
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	10.362
PM7_Global_Hardness_ev	5.181
PM7_Global_Softness_ev	0.19301293186643506
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.29525
PM7_Electrophilicity_ev	2.3522456089558
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~{S},5~{R},6~{S})-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)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)O)F)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)F)O)[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/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2
InChI_3D	1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
AuxInfo	1/0/N:16,18,17,10,12,11,9,4,3,1,2,7,8,6,5,15,13,14,34,29,31,30,25,24,22,23,26,27,28,21,19,20,33,32/rA:65cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s10s13;s11s14;s12s15;s1;s2;s3;s4;s7;s8;s15;s16;s17;s18;s5s13;s6s14;s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;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;3.951,10.3072,0;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;6.6283,9.5719,0;-1.8182,4.0831,0;.8886,7.6743,0;3.6164,11.2495,0;1.2132,2.441,0;3.9103,6.0144,0;7.2467,7.7937,0;-.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;4.0435,8.5761,0;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;3.4799,10.1398,0;4.4222,10.4745,0;.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;6.313,9.9599,0;-2.311,4.168,0;.3963,7.7621,0;3.1247,11.3402,0;
Duplicates	DB01633
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01633.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01633.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01633.sdf