CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13781_s0_p7 (11571)

Formula C₁₆H₂₆N₃O₅

MW 340.4

InChIKey DXPOSRCHIDYWHW-QJHWKFLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -0.9341

PSA 107.87

MR 92.6139

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.07036

PM7_Total_Energy_ev -4344.82558

PM7_Electronic_Energy_ev -35944.18174

PM7_Dipole_Debye 8.00114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.2

PM7_COSMO_Area_square_ang 326.26

PM7_COSMO_Volue_cubic_ang 418.39

PM7_Electron_Affinity_ev 3.2

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 6.509140655105973

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-(morpholine-4-carbonylamino)ethyl]ammonium

SMILES c1cc(ccc1O)OCC(C[NH2+]CCNC(=O)N2CCOCC2)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=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)/p+1/fC16H26N3O5/h17-18H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8765,-9.5027,0;-.009,-11.0052,0;-.0059,-9.0001,0;.8616,-10.5026,0;-.8736,-10.5027,0;.8675,-9.4975,0;.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;1.7335,-5.9975,0;1.7335,-7.9975,0;1.7335,-6.9975,0;.8675,-.4975,0;1.7335,-1.9975,0;1.7335,-4.9975,0;.0015,-1.9975,0;.8675,1.5129,0;-1.7396,-11.0027,0;2.7335,-6.9975,0;1.7335,-8.9975,0;-1.3098,-9.2533,0;-.0097,-11.5052,0;-.0074,-8.5001,0;1.2938,-10.7539,0;-.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;1.2335,-5.9975,0;2.2335,-5.9975,0;2.2335,-7.9975,0;1.2335,-7.9975,0;1.2335,-6.9975,0;2.1665,-1.7475,0;2.2335,-4.9975,0;-1.7396,-11.5027,0;2.9835,-6.5645,0;1.2335,-4.9975,0;

Duplicates DB13781_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p7.sdf

Formula	C₁₆H₂₆N₃O₅
MW	340.4
InChIKey	DXPOSRCHIDYWHW-QJHWKFLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-0.9341
PSA	107.87
MR	92.6139
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.07036
PM7_Total_Energy_ev	-4344.82558
PM7_Electronic_Energy_ev	-35944.18174
PM7_Dipole_Debye	8.00114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.2
PM7_COSMO_Area_square_ang	326.26
PM7_COSMO_Volue_cubic_ang	418.39
PM7_Electron_Affinity_ev	3.2
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	6.509140655105973
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-(morpholine-4-carbonylamino)ethyl]ammonium
SMILES	c1cc(ccc1O)OCC(C[NH2+]CCNC(=O)N2CCOCC2)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=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)/p+1/fC16H26N3O5/h17-18H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8765,-9.5027,0;-.009,-11.0052,0;-.0059,-9.0001,0;.8616,-10.5026,0;-.8736,-10.5027,0;.8675,-9.4975,0;.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;1.7335,-5.9975,0;1.7335,-7.9975,0;1.7335,-6.9975,0;.8675,-.4975,0;1.7335,-1.9975,0;1.7335,-4.9975,0;.0015,-1.9975,0;.8675,1.5129,0;-1.7396,-11.0027,0;2.7335,-6.9975,0;1.7335,-8.9975,0;-1.3098,-9.2533,0;-.0097,-11.5052,0;-.0074,-8.5001,0;1.2938,-10.7539,0;-.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;1.2335,-5.9975,0;2.2335,-5.9975,0;2.2335,-7.9975,0;1.2335,-7.9975,0;1.2335,-6.9975,0;2.1665,-1.7475,0;2.2335,-4.9975,0;-1.7396,-11.5027,0;2.9835,-6.5645,0;1.2335,-4.9975,0;
Duplicates	DB13781_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13781_s0_p7.sdf