CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110112_p0_t0 (10903)

Formula C₂₃H₂₁N₅O₂

MW 399.45

InChIKey BLMZEPOWYWPICE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 5.3308

PSA 89.85

MR 127.393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.71616

PM7_Total_Energy_ev -4625.04468

PM7_Electronic_Energy_ev -38443.05282

PM7_Dipole_Debye 7.75868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.888

PM7_LUMO_Energy_ev -2.116

PM7_COSMO_Area_square_ang 405.76

PM7_COSMO_Volue_cubic_ang 465.73

PM7_Electron_Affinity_ev 2.116

PM7_Ionization_Energy_ev 7.888

PM7_Energy_Gap_ev 5.772

PM7_Global_Hardness_ev 2.886

PM7_Global_Softness_ev 0.3465003465003465

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.7215

PM7_Electrophilicity_ev 4.334720027720028

OPENEYE_Name 3-nitro-~{N}-(4-piperazin-1-ylphenyl)acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N5CCNCC5

Canonical_SMILES O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N2CCNCC2)cccc1

InChI 1/C23H21N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H22N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)(H,29,30)

AuxInfo 1/1/N:1,2,3,5,8,9,6,7,10,4,20,21,22,23,11,17,16,19,12,13,14,15,18,25,27,24,26,28,29,30/E:(5,6)(7,8)(11,12)(13,14)(29,30)/F:m/E:m/CRV:28.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s20;s21;s14d15;s20s21;s16s22s23;s17s18;s19;s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;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;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;8.4564,4.6577,0;7.585,6.1577,0;7.5873,4.1528,0;6.7159,5.6529,0;2.6038,-1.5046,0;8.451,5.6576,0;6.7128,4.6479,0;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;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;8.9484,4.7467,0;8.6291,4.1884,0;7.2629,6.5402,0;7.9061,6.541,0;7.9105,3.7713,0;7.2684,3.7677,0;6.2234,5.5666,0;6.5445,6.1226,0;8.8833,5.9088,0;2.1628,2.5055,0;

Duplicates CHEMBL110112_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t0.sdf

Formula	C₂₃H₂₁N₅O₂
MW	399.45
InChIKey	BLMZEPOWYWPICE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	5.3308
PSA	89.85
MR	127.393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.71616
PM7_Total_Energy_ev	-4625.04468
PM7_Electronic_Energy_ev	-38443.05282
PM7_Dipole_Debye	7.75868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.888
PM7_LUMO_Energy_ev	-2.116
PM7_COSMO_Area_square_ang	405.76
PM7_COSMO_Volue_cubic_ang	465.73
PM7_Electron_Affinity_ev	2.116
PM7_Ionization_Energy_ev	7.888
PM7_Energy_Gap_ev	5.772
PM7_Global_Hardness_ev	2.886
PM7_Global_Softness_ev	0.3465003465003465
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.7215
PM7_Electrophilicity_ev	4.334720027720028
OPENEYE_Name	3-nitro-~{N}-(4-piperazin-1-ylphenyl)acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N5CCNCC5
Canonical_SMILES	O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N2CCNCC2)cccc1
InChI	1/C23H21N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H22N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)(H,29,30)
AuxInfo	1/1/N:1,2,3,5,8,9,6,7,10,4,20,21,22,23,11,17,16,19,12,13,14,15,18,25,27,24,26,28,29,30/E:(5,6)(7,8)(11,12)(13,14)(29,30)/F:m/E:m/CRV:28.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s20;s21;s14d15;s20s21;s16s22s23;s17s18;s19;s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;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;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;8.4564,4.6577,0;7.585,6.1577,0;7.5873,4.1528,0;6.7159,5.6529,0;2.6038,-1.5046,0;8.451,5.6576,0;6.7128,4.6479,0;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;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;8.9484,4.7467,0;8.6291,4.1884,0;7.2629,6.5402,0;7.9061,6.541,0;7.9105,3.7713,0;7.2684,3.7677,0;6.2234,5.5666,0;6.5445,6.1226,0;8.8833,5.9088,0;2.1628,2.5055,0;
Duplicates	CHEMBL110112_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t0.sdf