CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01408_s0_p7 (1579)

Formula C₁₈H₃₀N₃O₅

MW 368.45

InChIKey ANZXOIAKUNOVQU-MJRVXOSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.2027

PSA 95.92

MR 99.8842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.37089

PM7_Total_Energy_ev -4645.64553

PM7_Electronic_Energy_ev -37899.93402

PM7_Dipole_Debye 10.27115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -3.235

PM7_COSMO_Area_square_ang 414.9

PM7_COSMO_Volue_cubic_ang 470.86

PM7_Electron_Affinity_ev 3.235

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -7.3205

PM7_Electronigativity_ev 7.3205

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 6.558526526740913

OPENEYE_Name [(2~{R})-2-[3,5-bis(dimethylcarbamoyloxy)phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1c(cc(cc1OC(=O)N(C)C)OC(=O)N(C)C)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)[C@H](C[NH2+]C(C)(C)C)O

InChI 1/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/p+1/fC18H30N3O5/h19H/q+1

InChI_3D 1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,15,1,2,3,16,4,5,6,17,7,8,18,19,20,21,24,22,23,25,26/E:(1,2,3)(4,5,6,7)(8,9)(13,14)(16,17)(20,21)(23,24)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;;;s4s16;s9s10s11;s16s18;s7s12s13;s8s14s15;d7;d8;s17;s5s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s24;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;2.5952,-2.505,0;3.4634,-1.0063,0;1.7321,5.0104,0;0,5.0104,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;-4.1124,-1.3822,0;2.5966,-1.505,0;.866,4.5104,0;.8646,-1.5025,0;1.7321,3.0104,0;-1.8805,-1.245,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;-3.8617,-1.8149,0;-2.1299,-1.6784,0;-4.363,-.9496,0;

Duplicates DB01408_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p7.sdf

Formula	C₁₈H₃₀N₃O₅
MW	368.45
InChIKey	ANZXOIAKUNOVQU-MJRVXOSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.2027
PSA	95.92
MR	99.8842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.37089
PM7_Total_Energy_ev	-4645.64553
PM7_Electronic_Energy_ev	-37899.93402
PM7_Dipole_Debye	10.27115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-3.235
PM7_COSMO_Area_square_ang	414.9
PM7_COSMO_Volue_cubic_ang	470.86
PM7_Electron_Affinity_ev	3.235
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-7.3205
PM7_Electronigativity_ev	7.3205
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	6.558526526740913
OPENEYE_Name	[(2~{R})-2-[3,5-bis(dimethylcarbamoyloxy)phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1c(cc(cc1OC(=O)N(C)C)OC(=O)N(C)C)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)[C@H](C[NH2+]C(C)(C)C)O
InChI	1/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/p+1/fC18H30N3O5/h19H/q+1
InChI_3D	1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,15,1,2,3,16,4,5,6,17,7,8,18,19,20,21,24,22,23,25,26/E:(1,2,3)(4,5,6,7)(8,9)(13,14)(16,17)(20,21)(23,24)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;;;s4s16;s9s10s11;s16s18;s7s12s13;s8s14s15;d7;d8;s17;s5s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s24;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;2.5952,-2.505,0;3.4634,-1.0063,0;1.7321,5.0104,0;0,5.0104,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;-4.1124,-1.3822,0;2.5966,-1.505,0;.866,4.5104,0;.8646,-1.5025,0;1.7321,3.0104,0;-1.8805,-1.245,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;-3.8617,-1.8149,0;-2.1299,-1.6784,0;-4.363,-.9496,0;
Duplicates	DB01408_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p7.sdf