CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13781_s0_p0 (11570)

Formula C₁₆H₂₅N₃O₅

MW 339.39

InChIKey DXPOSRCHIDYWHW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP 0.483

PSA 103.29

MR 91.3562

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.49302

PM7_Total_Energy_ev -4337.0631

PM7_Electronic_Energy_ev -35307.42046

PM7_Dipole_Debye 2.9301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 324.93

PM7_COSMO_Volue_cubic_ang 426.53

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.24

PM7_Electronigativity_ev 4.24

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.106585423013827

OPENEYE_Name ~{N}-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide

SMILES c1cc(ccc1O)OCC(CNCCNC(=O)N2CCOCC2)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1

InChI 1/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/f/h18H

InChI_3D 1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,12,8,9,10,11,14,15,5,16,6,7,19,18,17,22,23,20,21,24/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;;s12;;;s14s15;s7s8s9;s7s12;s13s14;d7;s10s11;s5;s16;s6s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s22;s23;/rC:4.3301,-9.5104,0;6.0651,-9.5104,0;4.3301,-8.5052,0;6.0651,-8.5052,0;5.1976,-10.0079,0;5.1976,-7.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-2.9975,0;1.7335,-3.9975,0;2.5996,-5.4975,0;4.3316,-6.4975,0;3.4656,-5.9975,0;.8675,-.4975,0;1.7335,-1.9975,0;1.7335,-4.9975,0;.0015,-1.9975,0;.8675,1.5129,0;5.1976,-11.0079,0;3.9656,-5.1315,0;5.1976,-6.9975,0;3.8975,-9.761,0;6.4978,-9.761,0;3.8964,-8.2565,0;6.4989,-8.2565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2335,-2.9975,0;2.2335,-2.9975,0;2.2335,-3.9975,0;1.2335,-3.9975,0;2.3496,-5.9305,0;2.8496,-5.0645,0;4.5816,-6.0645,0;4.0816,-6.9305,0;3.2156,-6.4305,0;2.1665,-1.7475,0;1.3005,-5.2475,0;5.6306,-11.2579,0;3.7156,-4.6985,0;

Duplicates DB13781_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p0.sdf

Formula	C₁₆H₂₅N₃O₅
MW	339.39
InChIKey	DXPOSRCHIDYWHW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	0.483
PSA	103.29
MR	91.3562
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.49302
PM7_Total_Energy_ev	-4337.0631
PM7_Electronic_Energy_ev	-35307.42046
PM7_Dipole_Debye	2.9301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	324.93
PM7_COSMO_Volue_cubic_ang	426.53
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.24
PM7_Electronigativity_ev	4.24
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.106585423013827
OPENEYE_Name	~{N}-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
SMILES	c1cc(ccc1O)OCC(CNCCNC(=O)N2CCOCC2)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1
InChI	1/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/f/h18H
InChI_3D	1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,12,8,9,10,11,14,15,5,16,6,7,19,18,17,22,23,20,21,24/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;;s12;;;s14s15;s7s8s9;s7s12;s13s14;d7;s10s11;s5;s16;s6s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s22;s23;/rC:4.3301,-9.5104,0;6.0651,-9.5104,0;4.3301,-8.5052,0;6.0651,-8.5052,0;5.1976,-10.0079,0;5.1976,-7.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-2.9975,0;1.7335,-3.9975,0;2.5996,-5.4975,0;4.3316,-6.4975,0;3.4656,-5.9975,0;.8675,-.4975,0;1.7335,-1.9975,0;1.7335,-4.9975,0;.0015,-1.9975,0;.8675,1.5129,0;5.1976,-11.0079,0;3.9656,-5.1315,0;5.1976,-6.9975,0;3.8975,-9.761,0;6.4978,-9.761,0;3.8964,-8.2565,0;6.4989,-8.2565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2335,-2.9975,0;2.2335,-2.9975,0;2.2335,-3.9975,0;1.2335,-3.9975,0;2.3496,-5.9305,0;2.8496,-5.0645,0;4.5816,-6.0645,0;4.0816,-6.9305,0;3.2156,-6.4305,0;2.1665,-1.7475,0;1.3005,-5.2475,0;5.6306,-11.2579,0;3.7156,-4.6985,0;
Duplicates	DB13781_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p0.sdf