CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183485_p7 (98300)

Formula C₁₆H₂₇N₃O₂

MW 293.41

InChIKey XMZKGYUPPWJMNS-RJHLTUAANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP -0.1119

PSA 93.58

MR 88.0382

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.70916

PM7_Total_Energy_ev -3464.09521

PM7_Electronic_Energy_ev -25853.49763

PM7_Dipole_Debye 28.45693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.132

PM7_LUMO_Energy_ev -6.739

PM7_COSMO_Area_square_ang 353.51

PM7_COSMO_Volue_cubic_ang 385.93

PM7_Electron_Affinity_ev 6.739

PM7_Ionization_Energy_ev 13.132

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -9.9355

PM7_Electronigativity_ev 9.9355

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 15.44097610667918

OPENEYE_Name 3-azaniumylpropyl-[4-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]ammonium

SMILES c1cc(ccc1C=CC(=O)NCCCC[NH2+]CCC[NH3+])O

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)/C=C/c1ccc(cc1)O

InChI 1/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/p+2/fC16H27N3O2/h17-19H/q+2

InChI_3D 1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/p+2/b9-6+

AuxInfo 1/1/N:11,10,12,1,2,7,3,4,8,15,14,16,13,5,6,9,17,19,18,21,20/E:(4,5)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;;s10;s11;s12;s12;s15;s9s13;s14s16;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;3.4641,-2,0;4.3301,-1.5,0;7.7942,.5,0;2.5981,-2.5,0;5.1962,-1,0;8.6603,1,0;6.9282,0,0;9.5263,1.5,0;1.7321,-3,0;6.0622,-.5,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;3.2141,-1.567,0;3.7141,-2.433,0;4.5801,-1.933,0;4.0801,-1.067,0;7.5442,.933,0;8.0442,.067,0;2.3481,-2.067,0;2.8481,-2.933,0;5.4462,-1.433,0;4.9462,-.567,0;8.9103,.567,0;8.4103,1.433,0;6.6782,.433,0;7.1782,-.433,0;9.7763,1.067,0;9.2763,1.933,0;1.7321,-3.5,0;6.3122,-.933,0;-.433,3.2604,0;9.9593,1.75,0;5.8122,-.067,0;

Duplicates ChEBI183485_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p7.sdf

Formula	C₁₆H₂₇N₃O₂
MW	293.41
InChIKey	XMZKGYUPPWJMNS-RJHLTUAANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	-0.1119
PSA	93.58
MR	88.0382
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.70916
PM7_Total_Energy_ev	-3464.09521
PM7_Electronic_Energy_ev	-25853.49763
PM7_Dipole_Debye	28.45693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.132
PM7_LUMO_Energy_ev	-6.739
PM7_COSMO_Area_square_ang	353.51
PM7_COSMO_Volue_cubic_ang	385.93
PM7_Electron_Affinity_ev	6.739
PM7_Ionization_Energy_ev	13.132
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-9.9355
PM7_Electronigativity_ev	9.9355
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	15.44097610667918
OPENEYE_Name	3-azaniumylpropyl-[4-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]ammonium
SMILES	c1cc(ccc1C=CC(=O)NCCCC[NH2+]CCC[NH3+])O
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)/C=C/c1ccc(cc1)O
InChI	1/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/p+2/fC16H27N3O2/h17-19H/q+2
InChI_3D	1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/p+2/b9-6+
AuxInfo	1/1/N:11,10,12,1,2,7,3,4,8,15,14,16,13,5,6,9,17,19,18,21,20/E:(4,5)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;;s10;s11;s12;s12;s15;s9s13;s14s16;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;3.4641,-2,0;4.3301,-1.5,0;7.7942,.5,0;2.5981,-2.5,0;5.1962,-1,0;8.6603,1,0;6.9282,0,0;9.5263,1.5,0;1.7321,-3,0;6.0622,-.5,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;3.2141,-1.567,0;3.7141,-2.433,0;4.5801,-1.933,0;4.0801,-1.067,0;7.5442,.933,0;8.0442,.067,0;2.3481,-2.067,0;2.8481,-2.933,0;5.4462,-1.433,0;4.9462,-.567,0;8.9103,.567,0;8.4103,1.433,0;6.6782,.433,0;7.1782,-.433,0;9.7763,1.067,0;9.2763,1.933,0;1.7321,-3.5,0;6.3122,-.933,0;-.433,3.2604,0;9.9593,1.75,0;5.8122,-.067,0;
Duplicates	ChEBI183485_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p7.sdf