CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193140_p0_t1 (2535607)

Formula C₁₇H₂₀N₃O₃

MW 314.36

InChIKey VTKIALXGDMRVEJ-BGPQJAIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.8657

PSA 72.43

MR 94.6187

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.70689

PM7_Total_Energy_ev -3792.4989

PM7_Electronic_Energy_ev -29564.52758

PM7_Dipole_Debye 11.91202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.241

PM7_LUMO_Energy_ev -5.667

PM7_COSMO_Area_square_ang 313.81

PM7_COSMO_Volue_cubic_ang 365.93

PM7_Electron_Affinity_ev 5.667

PM7_Ionization_Energy_ev 12.241

PM7_Energy_Gap_ev 6.574

PM7_Global_Hardness_ev 3.287

PM7_Global_Softness_ev 0.304228780042592

PM7_Chemical_Potential_ev -8.954

PM7_Electronigativity_ev 8.954

PM7_Back_Donation_Energy_ev -0.82175

PM7_Electrophilicity_ev 12.195636750836629

OPENEYE_Name 4-(7-nitro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)morpholine

SMILES c1cc(cc2c1[nH+]c3c(c2N4CCOCC4)CCCC3)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc2c(c1)c(N1CCOCC1)c1c([nH+]2)CCCC1

InChI 1/C17H19N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2/p+1/fC17H20N3O3/h18H/q+1

InChI_3D 1S/C17H19N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2/p+1

AuxInfo 1/1/N:12,13,10,11,2,1,14,15,16,17,3,8,5,4,9,6,7,18,19,20,21,22,23/E:(7,8)(9,10)(21,22)/F:m/E:m/CRV:20.5/rA:43nCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;s6d9;s7s14s15;s8;d20;d20;s16s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8675,.4975,0;-1.732,-.0051,0;-.8704,1.4975,0;2.5912,4.2671,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;1.5589,2.2812,0;1.235,2.8369,0;3.9549,2.8442,0;3.634,2.2868,0;1.233,3.668,0;1.5509,4.2258,0;3.6316,4.2313,0;3.9525,3.6752,0;2.6033,-2.0046,0;

Duplicates CHEMBL5193140_p0_t1;CHEMBL5193140_p7_t0;CHEMBL5193140_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t1.sdf

Formula	C₁₇H₂₀N₃O₃
MW	314.36
InChIKey	VTKIALXGDMRVEJ-BGPQJAIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.8657
PSA	72.43
MR	94.6187
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.70689
PM7_Total_Energy_ev	-3792.4989
PM7_Electronic_Energy_ev	-29564.52758
PM7_Dipole_Debye	11.91202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.241
PM7_LUMO_Energy_ev	-5.667
PM7_COSMO_Area_square_ang	313.81
PM7_COSMO_Volue_cubic_ang	365.93
PM7_Electron_Affinity_ev	5.667
PM7_Ionization_Energy_ev	12.241
PM7_Energy_Gap_ev	6.574
PM7_Global_Hardness_ev	3.287
PM7_Global_Softness_ev	0.304228780042592
PM7_Chemical_Potential_ev	-8.954
PM7_Electronigativity_ev	8.954
PM7_Back_Donation_Energy_ev	-0.82175
PM7_Electrophilicity_ev	12.195636750836629
OPENEYE_Name	4-(7-nitro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)morpholine
SMILES	c1cc(cc2c1[nH+]c3c(c2N4CCOCC4)CCCC3)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc2c(c1)c(N1CCOCC1)c1c([nH+]2)CCCC1
InChI	1/C17H19N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2/p+1/fC17H20N3O3/h18H/q+1
InChI_3D	1S/C17H19N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2/p+1
AuxInfo	1/1/N:12,13,10,11,2,1,14,15,16,17,3,8,5,4,9,6,7,18,19,20,21,22,23/E:(7,8)(9,10)(21,22)/F:m/E:m/CRV:20.5/rA:43nCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;s6d9;s7s14s15;s8;d20;d20;s16s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8675,.4975,0;-1.732,-.0051,0;-.8704,1.4975,0;2.5912,4.2671,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;1.5589,2.2812,0;1.235,2.8369,0;3.9549,2.8442,0;3.634,2.2868,0;1.233,3.668,0;1.5509,4.2258,0;3.6316,4.2313,0;3.9525,3.6752,0;2.6033,-2.0046,0;
Duplicates	CHEMBL5193140_p0_t1;CHEMBL5193140_p7_t0;CHEMBL5193140_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t1.sdf