CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12675_p7 (10455)

Formula C₂₃H₃₃N₂O₆

MW 433.52

InChIKey WLLOFQROROXOMO-CSOXOMNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.7799

PSA 87.62

MR 119.092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.40716

PM7_Total_Energy_ev -5406.40924

PM7_Electronic_Energy_ev -51767.57156

PM7_Dipole_Debye 9.59027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.263

PM7_LUMO_Energy_ev -3.078

PM7_COSMO_Area_square_ang 397.77

PM7_COSMO_Volue_cubic_ang 521.1

PM7_Electron_Affinity_ev 3.078

PM7_Ionization_Energy_ev 11.263

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -7.1705

PM7_Electronigativity_ev 7.1705

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 6.281743463653024

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

SMILES c1cc2c(c(c1)OC3CCOC3)c(no2)OCC4CC[NH+](CC4)CC5(CCOCC5)O

Canonical_SMILES OC1(CCOCC1)C[N@@H+]1CC[C@H](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/p+1/fC23H33N2O6/h25H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;9.9837,-5.064,0;11.3468,-3.9906,0;7.302,-2.4841,0;5.9358,-3.5536,0;-1.6013,-3.6794,0;10.6056,-5.8537,0;11.9687,-4.7803,0;-.0597,-3.1822,0;5.6926,-1.8356,0;-.6486,-2.372,0;10.3574,-4.1364,0;3.9809,-1.4716,0;8.6446,-3.7775,0;3.2858,.5022,0;6.9318,-3.4186,0;2.6938,1.3168,0;-.6516,-3.9939,0;11.6013,-5.7159,0;10.4101,-2.3872,0;.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;9.5592,-4.7999,0;9.6502,-5.4366,0;11.7871,-3.7537,0;11.1895,-3.516,0;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;10.1646,-6.0893,0;10.7601,-6.3293,0;12.3948,-5.0419,0;12.3011,-4.4068,0;.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;8.5421,-4.2669,0;8.7472,-3.2882,0;10.8504,-2.1504,0;6.9139,-3.9183,0;

Duplicates DB12675_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p7.sdf

Formula	C₂₃H₃₃N₂O₆
MW	433.52
InChIKey	WLLOFQROROXOMO-CSOXOMNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.7799
PSA	87.62
MR	119.092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.40716
PM7_Total_Energy_ev	-5406.40924
PM7_Electronic_Energy_ev	-51767.57156
PM7_Dipole_Debye	9.59027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.263
PM7_LUMO_Energy_ev	-3.078
PM7_COSMO_Area_square_ang	397.77
PM7_COSMO_Volue_cubic_ang	521.1
PM7_Electron_Affinity_ev	3.078
PM7_Ionization_Energy_ev	11.263
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-7.1705
PM7_Electronigativity_ev	7.1705
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	6.281743463653024
OPENEYE_Name	4-[[4-[[4-[(3~{R})-tetrahydrofuran-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]tetrahydropyran-4-ol
SMILES	c1cc2c(c(c1)OC3CCOC3)c(no2)OCC4CC[NH+](CC4)CC5(CCOCC5)O
Canonical_SMILES	OC1(CCOCC1)C[N@@H+]1CC[C@H](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/p+1/fC23H33N2O6/h25H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;9.9837,-5.064,0;11.3468,-3.9906,0;7.302,-2.4841,0;5.9358,-3.5536,0;-1.6013,-3.6794,0;10.6056,-5.8537,0;11.9687,-4.7803,0;-.0597,-3.1822,0;5.6926,-1.8356,0;-.6486,-2.372,0;10.3574,-4.1364,0;3.9809,-1.4716,0;8.6446,-3.7775,0;3.2858,.5022,0;6.9318,-3.4186,0;2.6938,1.3168,0;-.6516,-3.9939,0;11.6013,-5.7159,0;10.4101,-2.3872,0;.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;9.5592,-4.7999,0;9.6502,-5.4366,0;11.7871,-3.7537,0;11.1895,-3.516,0;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;10.1646,-6.0893,0;10.7601,-6.3293,0;12.3948,-5.0419,0;12.3011,-4.4068,0;.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;8.5421,-4.2669,0;8.7472,-3.2882,0;10.8504,-2.1504,0;6.9139,-3.9183,0;
Duplicates	DB12675_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12675_p7.sdf