CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12675_p0 (10454)

Formula C₂₃H₃₂N₂O₆

MW 432.52

InChIKey WLLOFQROROXOMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5657

PSA 86.42

MR 118.13

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.37861

PM7_Total_Energy_ev -5398.44626

PM7_Electronic_Energy_ev -49999.22163

PM7_Dipole_Debye 2.86138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 408.73

PM7_COSMO_Volue_cubic_ang 524.62

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.8555438706442717

OPENEYE_Name 4-[[4-[[4-[(3~{R})-tetrahydrofuran-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]-1-piperidyl]methyl]tetrahydropyran-4-ol

SMILES c1cc2c(c(c1)OC3CCOC3)c(no2)OCC4CCN(CC4)CC5(CCOCC5)O

Canonical_SMILES OC1(CCOCC1)CN1CCC(CC1)COc1noc2c1c(ccc2)O[C@H]1COCC1

InChI 1/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2

InChI_3D 1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1

AuxInfo 1/0/N:1,3,2,8,9,10,11,12,13,14,15,16,17,22,18,23,19,20,6,5,4,7,21,24,25,29,28,27,31,30,26/E:(4,5)(7,8)(9,10)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;s8;s9;s10;s11;s12;;s8s9;s10s18;s11s12;s19;s21;d7;s13s14s23;s5s24;s15s18;s16s17;s21;s6s20;s7s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s23;s29;/rC:0,1.0058,0;.868,1.5137,0;;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;6.6824,-1.6926,0;5.3162,-2.762,0;-1.6018,-2.6795,0;9.4775,-6.11,0;7.7434,-6.0527,0;7.302,-2.4841,0;5.9358,-3.5536,0;-1.6013,-3.6794,0;9.4443,-7.1146,0;7.7103,-7.0574,0;-.0597,-3.1822,0;5.6926,-1.8356,0;-.6486,-2.372,0;8.6269,-5.5841,0;3.9809,-1.4716,0;7.5482,-4.2061,0;3.2858,.5022,0;6.9318,-3.4186,0;2.6938,1.3168,0;-.6516,-3.9939,0;8.5605,-7.5934,0;9.7942,-4.2803,0;.8674,-1.4979,0;3.0028,-1.2637,0;-.4337,1.2545,0;.868,2.0137,0;-.4327,-.2506,0;6.5265,-1.2175,0;7.1234,-1.457,0;4.9816,-3.1336,0;4.8924,-2.4966,0;-1.7051,-2.1902,0;-2.099,-2.7315,0;9.663,-5.6457,0;9.9669,-6.2125,0;7.2484,-6.1227,0;7.589,-5.5772,0;7.6355,-2.1116,0;7.7273,-2.747,0;6.0889,-4.0296,0;5.4941,-3.7878,0;-2.0985,-3.6263,0;-1.707,-4.1681,0;9.9392,-7.0431,0;9.6016,-7.5893,0;7.522,-7.5206,0;7.2212,-6.9534,0;.3115,-3.5172,0;.312,-2.8478,0;5.7092,-1.3358,0;-.8513,-1.915,0;3.8769,-1.9607,0;4.0849,-.9826,0;7.1545,-4.5143,0;7.9419,-3.8979,0;9.6383,-3.8052,0;

Duplicates DB12675_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p0.sdf

Formula	C₂₃H₃₂N₂O₆
MW	432.52
InChIKey	WLLOFQROROXOMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5657
PSA	86.42
MR	118.13
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.37861
PM7_Total_Energy_ev	-5398.44626
PM7_Electronic_Energy_ev	-49999.22163
PM7_Dipole_Debye	2.86138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	408.73
PM7_COSMO_Volue_cubic_ang	524.62
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.8555438706442717
OPENEYE_Name	4-[[4-[[4-[(3~{R})-tetrahydrofuran-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]-1-piperidyl]methyl]tetrahydropyran-4-ol
SMILES	c1cc2c(c(c1)OC3CCOC3)c(no2)OCC4CCN(CC4)CC5(CCOCC5)O
Canonical_SMILES	OC1(CCOCC1)CN1CCC(CC1)COc1noc2c1c(ccc2)O[C@H]1COCC1
InChI	1/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2
InChI_3D	1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
AuxInfo	1/0/N:1,3,2,8,9,10,11,12,13,14,15,16,17,22,18,23,19,20,6,5,4,7,21,24,25,29,28,27,31,30,26/E:(4,5)(7,8)(9,10)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;s8;s9;s10;s11;s12;;s8s9;s10s18;s11s12;s19;s21;d7;s13s14s23;s5s24;s15s18;s16s17;s21;s6s20;s7s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s23;s29;/rC:0,1.0058,0;.868,1.5137,0;;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;6.6824,-1.6926,0;5.3162,-2.762,0;-1.6018,-2.6795,0;9.4775,-6.11,0;7.7434,-6.0527,0;7.302,-2.4841,0;5.9358,-3.5536,0;-1.6013,-3.6794,0;9.4443,-7.1146,0;7.7103,-7.0574,0;-.0597,-3.1822,0;5.6926,-1.8356,0;-.6486,-2.372,0;8.6269,-5.5841,0;3.9809,-1.4716,0;7.5482,-4.2061,0;3.2858,.5022,0;6.9318,-3.4186,0;2.6938,1.3168,0;-.6516,-3.9939,0;8.5605,-7.5934,0;9.7942,-4.2803,0;.8674,-1.4979,0;3.0028,-1.2637,0;-.4337,1.2545,0;.868,2.0137,0;-.4327,-.2506,0;6.5265,-1.2175,0;7.1234,-1.457,0;4.9816,-3.1336,0;4.8924,-2.4966,0;-1.7051,-2.1902,0;-2.099,-2.7315,0;9.663,-5.6457,0;9.9669,-6.2125,0;7.2484,-6.1227,0;7.589,-5.5772,0;7.6355,-2.1116,0;7.7273,-2.747,0;6.0889,-4.0296,0;5.4941,-3.7878,0;-2.0985,-3.6263,0;-1.707,-4.1681,0;9.9392,-7.0431,0;9.6016,-7.5893,0;7.522,-7.5206,0;7.2212,-6.9534,0;.3115,-3.5172,0;.312,-2.8478,0;5.7092,-1.3358,0;-.8513,-1.915,0;3.8769,-1.9607,0;4.0849,-.9826,0;7.1545,-4.5143,0;7.9419,-3.8979,0;9.6383,-3.8052,0;
Duplicates	DB12675_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p0.sdf