CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03133 (3409)

Formula C₁₄H₁₈N₂O₅

MW 294.31

InChIKey XIJZORUYQZBFJK-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP -0.6138

PSA 118.83

MR 73.6789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.25141

PM7_Total_Energy_ev -3810.98246

PM7_Electronic_Energy_ev -26766.87835

PM7_Dipole_Debye 5.83964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 303.73

PM7_COSMO_Volue_cubic_ang 333.47

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.4882915411355735

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(6-methyl-1~{H}-benzimidazol-2-yl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1C)[nH]c(n2)C3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](c2nc3c([nH]2)cc(cc3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1

AuxInfo 1/1/N:13,1,2,3,14,4,5,6,12,11,10,9,8,7,15,16,21,20,19,18,17/F:m/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;s4;s12;s5d7;s6s7;s8s12;s9;s10;s11;s14;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s16;s18;s19;s20;s21;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;4.8594,-.4873,0;5.6261,-1.1293,0;6.5674,-.7918,0;6.7439,.1978,0;-.8675,1.5033,0;7.6277,1.7082,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9789,.8499,0;3.9844,-2.0029,0;6.4967,-2.6474,0;8.3174,-.7969,0;8.1328,2.5713,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;4.948,.9945,0;4.3897,-.3158,0;5.2427,-1.4504,0;6.6524,-1.2846,0;7.213,.0249,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;7.1962,1.9607,0;8.0592,1.4556,0;2.8483,1.7923,0;3.4844,-2.0029,0;6.2455,-3.0797,0;8.5662,-1.2306,0;7.8853,3.0057,0;

Duplicates DB03133

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03133.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03133.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03133.sdf

Formula	C₁₄H₁₈N₂O₅
MW	294.31
InChIKey	XIJZORUYQZBFJK-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	-0.6138
PSA	118.83
MR	73.6789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.25141
PM7_Total_Energy_ev	-3810.98246
PM7_Electronic_Energy_ev	-26766.87835
PM7_Dipole_Debye	5.83964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	303.73
PM7_COSMO_Volue_cubic_ang	333.47
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.4882915411355735
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(6-methyl-1~{H}-benzimidazol-2-yl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C)[nH]c(n2)C3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc3c([nH]2)cc(cc3)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1
AuxInfo	1/1/N:13,1,2,3,14,4,5,6,12,11,10,9,8,7,15,16,21,20,19,18,17/F:m/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;s4;s12;s5d7;s6s7;s8s12;s9;s10;s11;s14;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s16;s18;s19;s20;s21;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;4.8594,-.4873,0;5.6261,-1.1293,0;6.5674,-.7918,0;6.7439,.1978,0;-.8675,1.5033,0;7.6277,1.7082,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9789,.8499,0;3.9844,-2.0029,0;6.4967,-2.6474,0;8.3174,-.7969,0;8.1328,2.5713,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;4.948,.9945,0;4.3897,-.3158,0;5.2427,-1.4504,0;6.6524,-1.2846,0;7.213,.0249,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;7.1962,1.9607,0;8.0592,1.4556,0;2.8483,1.7923,0;3.4844,-2.0029,0;6.2455,-3.0797,0;8.5662,-1.2306,0;7.8853,3.0057,0;
Duplicates	DB03133
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03133.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03133.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03133.sdf