CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110914_p0_t0 (11817)

Formula C₂₄H₂₃N₅O₂

MW 413.48

InChIKey MUSLJJPDEWVVIS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 5.2821

PSA 81.06

MR 132.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.91969

PM7_Total_Energy_ev -4774.89872

PM7_Electronic_Energy_ev -40551.41841

PM7_Dipole_Debye 9.70803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.853

PM7_LUMO_Energy_ev -2.1

PM7_COSMO_Area_square_ang 424.15

PM7_COSMO_Volue_cubic_ang 486.91

PM7_Electron_Affinity_ev 2.1

PM7_Ionization_Energy_ev 7.853

PM7_Energy_Gap_ev 5.753

PM7_Global_Hardness_ev 2.8765

PM7_Global_Softness_ev 0.34764470710933426

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.719125

PM7_Electrophilicity_ev 4.304806579176082

OPENEYE_Name ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitro-acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H23N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H24N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)(H,30,31)

AuxInfo 1/1/N:24,1,2,3,5,8,9,6,7,10,4,22,23,20,21,11,17,16,19,12,13,14,15,18,28,25,27,26,29,30,31/E:(6,7)(8,9)(12,13)(14,15)(30,31)/F:m/E:m/CRV:29.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s20;s21;;s14d15;s16s20s21;s22s23s24;s17s18;s19;s29;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2051,2.7688,0;4.3336,4.2691,0;4.336,2.2639,0;3.4645,3.7641,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1996,3.7689,0;3.4612,2.759,0;2.6012,.5067,0;5.2158,-1.0053,0;6.0588,5.2711,0;6.9302,3.7711,0;6.9279,5.776,0;7.7993,4.276,0;8.6671,5.7832,0;2.6038,-1.5046,0;6.0643,4.2712,0;7.8025,5.2809,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6392,2.5206,0;4.333,4.7691,0;4.3388,1.7639,0;3.0315,4.0143,0;5.6486,.2525,0;4.3417,-2.0068,0;5.5668,5.1821,0;5.8861,5.7404,0;7.2523,3.3886,0;6.6092,3.3878,0;6.6048,6.1576,0;7.2468,6.1611,0;8.2918,4.3622,0;7.9707,3.8062,0;8.416,6.2156,0;9.0995,6.0344,0;8.9183,5.3509,0;2.1628,2.5055,0;

Duplicates CHEMBL110914_p0_t0;CHEMBL3277406_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t0.sdf

Formula	C₂₄H₂₃N₅O₂
MW	413.48
InChIKey	MUSLJJPDEWVVIS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	5.2821
PSA	81.06
MR	132.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.91969
PM7_Total_Energy_ev	-4774.89872
PM7_Electronic_Energy_ev	-40551.41841
PM7_Dipole_Debye	9.70803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.853
PM7_LUMO_Energy_ev	-2.1
PM7_COSMO_Area_square_ang	424.15
PM7_COSMO_Volue_cubic_ang	486.91
PM7_Electron_Affinity_ev	2.1
PM7_Ionization_Energy_ev	7.853
PM7_Energy_Gap_ev	5.753
PM7_Global_Hardness_ev	2.8765
PM7_Global_Softness_ev	0.34764470710933426
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.719125
PM7_Electrophilicity_ev	4.304806579176082
OPENEYE_Name	~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H23N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H24N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)(H,30,31)
AuxInfo	1/1/N:24,1,2,3,5,8,9,6,7,10,4,22,23,20,21,11,17,16,19,12,13,14,15,18,28,25,27,26,29,30,31/E:(6,7)(8,9)(12,13)(14,15)(30,31)/F:m/E:m/CRV:29.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s20;s21;;s14d15;s16s20s21;s22s23s24;s17s18;s19;s29;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2051,2.7688,0;4.3336,4.2691,0;4.336,2.2639,0;3.4645,3.7641,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1996,3.7689,0;3.4612,2.759,0;2.6012,.5067,0;5.2158,-1.0053,0;6.0588,5.2711,0;6.9302,3.7711,0;6.9279,5.776,0;7.7993,4.276,0;8.6671,5.7832,0;2.6038,-1.5046,0;6.0643,4.2712,0;7.8025,5.2809,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6392,2.5206,0;4.333,4.7691,0;4.3388,1.7639,0;3.0315,4.0143,0;5.6486,.2525,0;4.3417,-2.0068,0;5.5668,5.1821,0;5.8861,5.7404,0;7.2523,3.3886,0;6.6092,3.3878,0;6.6048,6.1576,0;7.2468,6.1611,0;8.2918,4.3622,0;7.9707,3.8062,0;8.416,6.2156,0;9.0995,6.0344,0;8.9183,5.3509,0;2.1628,2.5055,0;
Duplicates	CHEMBL110914_p0_t0;CHEMBL3277406_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t0.sdf