CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199361_p0_t1 (2542322)

Formula C₁₈H₂₄N₄O₂

MW 328.41

InChIKey AAIVPEBVZWQHCI-QXNLCJEBNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.933

PSA 67.64

MR 106.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 394.12905

PM7_Total_Energy_ev -3851.46

PM7_Electronic_Energy_ev -31958.57717

PM7_Dipole_Debye 12.3341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.781

PM7_LUMO_Energy_ev -8.221

PM7_COSMO_Area_square_ang 337.26

PM7_COSMO_Volue_cubic_ang 399.04

PM7_Electron_Affinity_ev 8.221

PM7_Ionization_Energy_ev 15.781

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -12.001

PM7_Electronigativity_ev 12.001

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 19.050793783068784

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

SMILES c1cc(cc2c1[nH+]c3c(c2N4CC[NH+](CC4)C)CCCC3)N(=O)=O

Canonical_SMILES C[NH+]1CCN(CC1)c1c2CCCCc2[nH+]c2c1cc(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/p+2/fC18H24N4O2/h19-20H/q+2

InChI_3D 1S/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/p+2

AuxInfo 1/1/N:18,12,13,10,11,2,1,16,17,14,15,3,8,5,4,9,6,7,19,22,20,21,23,24/E:(8,9)(10,11)(23,24)/F:m/E:m/CRV:22.5/rA:48nCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;;s6d9;s7s14s15;s8;s16s17s18;d21;d21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;/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;3.4626,2.7566,0;1.7278,2.752,0;3.4599,3.7617,0;1.7251,3.7571,0;3.715,5.6083,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8675,.4975,0;2.5912,4.2669,0;-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;3.634,2.2869,0;3.9548,2.8443,0;1.2351,2.837,0;1.5589,2.2814,0;3.9524,3.6752,0;3.6315,4.2314,0;1.551,4.2258,0;1.2331,3.668,0;4.0983,5.2872,0;3.3318,5.9294,0;4.0361,5.9916,0;2.6033,-2.0046,0;2.268,4.6484,0;

Duplicates CHEMBL5199361_p0_t1;CHEMBL5199361_p7_t0;CHEMBL5199361_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t1.sdf

Formula	C₁₈H₂₄N₄O₂
MW	328.41
InChIKey	AAIVPEBVZWQHCI-QXNLCJEBNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.933
PSA	67.64
MR	106.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	394.12905
PM7_Total_Energy_ev	-3851.46
PM7_Electronic_Energy_ev	-31958.57717
PM7_Dipole_Debye	12.3341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.781
PM7_LUMO_Energy_ev	-8.221
PM7_COSMO_Area_square_ang	337.26
PM7_COSMO_Volue_cubic_ang	399.04
PM7_Electron_Affinity_ev	8.221
PM7_Ionization_Energy_ev	15.781
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-12.001
PM7_Electronigativity_ev	12.001
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	19.050793783068784
OPENEYE_Name	9-(4-methylpiperazin-4-ium-1-yl)-7-nitro-1,2,3,4-tetrahydroacridin-10-ium
SMILES	c1cc(cc2c1[nH+]c3c(c2N4CC[NH+](CC4)C)CCCC3)N(=O)=O
Canonical_SMILES	C[NH+]1CCN(CC1)c1c2CCCCc2[nH+]c2c1cc(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/p+2/fC18H24N4O2/h19-20H/q+2
InChI_3D	1S/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/p+2
AuxInfo	1/1/N:18,12,13,10,11,2,1,16,17,14,15,3,8,5,4,9,6,7,19,22,20,21,23,24/E:(8,9)(10,11)(23,24)/F:m/E:m/CRV:22.5/rA:48nCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;;s6d9;s7s14s15;s8;s16s17s18;d21;d21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;/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;3.4626,2.7566,0;1.7278,2.752,0;3.4599,3.7617,0;1.7251,3.7571,0;3.715,5.6083,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8675,.4975,0;2.5912,4.2669,0;-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;3.634,2.2869,0;3.9548,2.8443,0;1.2351,2.837,0;1.5589,2.2814,0;3.9524,3.6752,0;3.6315,4.2314,0;1.551,4.2258,0;1.2331,3.668,0;4.0983,5.2872,0;3.3318,5.9294,0;4.0361,5.9916,0;2.6033,-2.0046,0;2.268,4.6484,0;
Duplicates	CHEMBL5199361_p0_t1;CHEMBL5199361_p7_t0;CHEMBL5199361_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199361_p0_t1.sdf