CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01408_s0_p0 (1578)

Formula C₁₈H₂₉N₃O₅

MW 367.44

InChIKey ANZXOIAKUNOVQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.6198

PSA 91.34

MR 98.6265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.16184

PM7_Total_Energy_ev -4637.68725

PM7_Electronic_Energy_ev -37177.36888

PM7_Dipole_Debye 5.98485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 420.41

PM7_COSMO_Volue_cubic_ang 465.29

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.3322776259866425

OPENEYE_Name [3-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-5-(dimethylcarbamoyloxy)phenyl] ~{N},~{N}-dimethylcarbamate

SMILES c1c(cc(cc1OC(=O)N(C)C)OC(=O)N(C)C)C(CNC(C)(C)C)O

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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4605,-3.0063,0;-4.4619,-2.0077,0;-2.4619,-2.0048,0;2.5952,-2.505,0;3.4634,-1.0063,0;1.7321,5.0104,0;0,5.0104,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-3.4634,-1.0063,0;2.5966,-1.505,0;.866,4.5104,0;.8646,-1.5025,0;1.7321,3.0104,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9605,-3.0055,0;-3.9605,-3.007,0;-3.4598,-3.5063,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-4.9619,-2.0084,0;-2.4627,-1.5048,0;-2.4612,-2.5048,0;-1.9619,-2.0041,0;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;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;-3.8968,-.7569,0;-.7315,-.8683,0;

Duplicates DB01408_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p0.sdf

Formula	C₁₈H₂₉N₃O₅
MW	367.44
InChIKey	ANZXOIAKUNOVQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.6198
PSA	91.34
MR	98.6265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.16184
PM7_Total_Energy_ev	-4637.68725
PM7_Electronic_Energy_ev	-37177.36888
PM7_Dipole_Debye	5.98485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	420.41
PM7_COSMO_Volue_cubic_ang	465.29
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.3322776259866425
OPENEYE_Name	[3-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-5-(dimethylcarbamoyloxy)phenyl] ~{N},~{N}-dimethylcarbamate
SMILES	c1c(cc(cc1OC(=O)N(C)C)OC(=O)N(C)C)C(CNC(C)(C)C)O
Canonical_SMILES	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)[C@H](CNC(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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4605,-3.0063,0;-4.4619,-2.0077,0;-2.4619,-2.0048,0;2.5952,-2.505,0;3.4634,-1.0063,0;1.7321,5.0104,0;0,5.0104,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-3.4634,-1.0063,0;2.5966,-1.505,0;.866,4.5104,0;.8646,-1.5025,0;1.7321,3.0104,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9605,-3.0055,0;-3.9605,-3.007,0;-3.4598,-3.5063,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-4.9619,-2.0084,0;-2.4627,-1.5048,0;-2.4612,-2.5048,0;-1.9619,-2.0041,0;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;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;-3.8968,-.7569,0;-.7315,-.8683,0;
Duplicates	DB01408_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01408_s0_p0.sdf