CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199361_p0_t0 (2542321)

Formula C₁₈H₂₂N₄O₂

MW 326.4

InChIKey AAIVPEBVZWQHCI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.1911

PSA 69.03

MR 102.676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.68286

PM7_Total_Energy_ev -3839.76111

PM7_Electronic_Energy_ev -31142.16529

PM7_Dipole_Debye 5.77367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 333.22

PM7_COSMO_Volue_cubic_ang 390.01

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.580671806167401

OPENEYE_Name 9-(4-methylpiperazin-1-yl)-7-nitro-1,2,3,4-tetrahydroacridine

SMILES c1cc(cc2c1nc3c(c2N4CCN(CC4)C)CCCC3)[N+](=O)[O-]

Canonical_SMILES CN1CCN(CC1)c1c2CCCCc2nc2c1cc(cc2)[N](=O)O

InChI 1/C18H22N4O2/c1-20-8-10-21(11-9-20)18-14-4-2-3-5-16(14)19-17-7-6-13(22(23)24)12-15(17)18/h6-7,12H,2-5,8-11H2,1H3

InChI_3D 1S/C18H23N4O2/c1-20-8-10-21(11-9-20)18-14-4-2-3-5-16(14)19-17-7-6-13(22(23)24)12-15(17)18/h6-7,12H,2-5,8-11H2,1H3,(H,23,24)

AuxInfo 1/0/N:18,12,13,10,11,2,1,16,17,14,15,3,8,5,4,9,6,7,19,21,20,22,23,24/E:(8,9)(10,11)(23,24)/CRV:22.5/rA:46nCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;;s6d9;s7s14s15;s16s17s18;s8;s22;d22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;1.7278,2.752,0;3.4626,2.7566,0;1.7251,3.7571,0;3.4599,3.7617,0;2.5885,5.2669,0;2.6038,-1.5046,0;2.5965,2.2567,0;2.5912,4.2669,0;-.8675,.4975,0;-1.732,-.0051,0;-.8704,1.4975,0;.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;1.5589,2.2814,0;1.2351,2.837,0;3.9548,2.8443,0;3.634,2.2869,0;1.2331,3.668,0;1.551,4.2258,0;3.6315,4.2313,0;3.9524,3.6752,0;2.0885,5.2655,0;3.0885,5.2682,0;2.5871,5.7669,0;

Duplicates CHEMBL5199361_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t0.sdf

Formula	C₁₈H₂₂N₄O₂
MW	326.4
InChIKey	AAIVPEBVZWQHCI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.1911
PSA	69.03
MR	102.676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.68286
PM7_Total_Energy_ev	-3839.76111
PM7_Electronic_Energy_ev	-31142.16529
PM7_Dipole_Debye	5.77367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	333.22
PM7_COSMO_Volue_cubic_ang	390.01
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.580671806167401
OPENEYE_Name	9-(4-methylpiperazin-1-yl)-7-nitro-1,2,3,4-tetrahydroacridine
SMILES	c1cc(cc2c1nc3c(c2N4CCN(CC4)C)CCCC3)[N+](=O)[O-]
Canonical_SMILES	CN1CCN(CC1)c1c2CCCCc2nc2c1cc(cc2)[N](=O)O
InChI	1/C18H22N4O2/c1-20-8-10-21(11-9-20)18-14-4-2-3-5-16(14)19-17-7-6-13(22(23)24)12-15(17)18/h6-7,12H,2-5,8-11H2,1H3
InChI_3D	1S/C18H23N4O2/c1-20-8-10-21(11-9-20)18-14-4-2-3-5-16(14)19-17-7-6-13(22(23)24)12-15(17)18/h6-7,12H,2-5,8-11H2,1H3,(H,23,24)
AuxInfo	1/0/N:18,12,13,10,11,2,1,16,17,14,15,3,8,5,4,9,6,7,19,21,20,22,23,24/E:(8,9)(10,11)(23,24)/CRV:22.5/rA:46nCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;;s6d9;s7s14s15;s16s17s18;s8;s22;d22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;1.7278,2.752,0;3.4626,2.7566,0;1.7251,3.7571,0;3.4599,3.7617,0;2.5885,5.2669,0;2.6038,-1.5046,0;2.5965,2.2567,0;2.5912,4.2669,0;-.8675,.4975,0;-1.732,-.0051,0;-.8704,1.4975,0;.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;1.5589,2.2814,0;1.2351,2.837,0;3.9548,2.8443,0;3.634,2.2869,0;1.2331,3.668,0;1.551,4.2258,0;3.6315,4.2313,0;3.9524,3.6752,0;2.0885,5.2655,0;3.0885,5.2682,0;2.5871,5.7669,0;
Duplicates	CHEMBL5199361_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t0.sdf