CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105811_p0_t0 (6052)

Formula C₂₂H₂₀N₄O₂

MW 372.43

InChIKey UGMDWIMRDCNFLX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 6.119

PSA 100.6

MR 113.322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.06202

PM7_Total_Energy_ev -4303.28622

PM7_Electronic_Energy_ev -34339.55277

PM7_Dipole_Debye 7.96925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -2.209

PM7_COSMO_Area_square_ang 393.84

PM7_COSMO_Volue_cubic_ang 441.56

PM7_Electron_Affinity_ev 2.209

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 6.374

PM7_Global_Hardness_ev 3.187

PM7_Global_Softness_ev 0.3137747097583935

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.79675

PM7_Electrophilicity_ev 4.568060244744274

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

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

Canonical_SMILES NCCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C22H20N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H21N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)(H,27,28)

AuxInfo 1/1/N:1,2,21,20,3,7,5,6,8,9,10,4,22,11,14,17,19,12,13,15,16,18,24,25,23,26,27,28/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:26.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s21;s15d16;s22;s17s18;s19;s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;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;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;2.6038,-1.5046,0;9.3068,6.1548,0;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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.6933,5.2202,0;8.191,6.0849,0;9.7405,5.906,0;9.3055,6.6548,0;2.1628,2.5055,0;

Duplicates CHEMBL105811_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t0.sdf

Formula	C₂₂H₂₀N₄O₂
MW	372.43
InChIKey	UGMDWIMRDCNFLX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	6.119
PSA	100.6
MR	113.322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.06202
PM7_Total_Energy_ev	-4303.28622
PM7_Electronic_Energy_ev	-34339.55277
PM7_Dipole_Debye	7.96925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-2.209
PM7_COSMO_Area_square_ang	393.84
PM7_COSMO_Volue_cubic_ang	441.56
PM7_Electron_Affinity_ev	2.209
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	6.374
PM7_Global_Hardness_ev	3.187
PM7_Global_Softness_ev	0.3137747097583935
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.79675
PM7_Electrophilicity_ev	4.568060244744274
OPENEYE_Name	~{N}-[4-(3-aminopropyl)phenyl]-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)CCCN
Canonical_SMILES	NCCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C22H20N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H21N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)(H,27,28)
AuxInfo	1/1/N:1,2,21,20,3,7,5,6,8,9,10,4,22,11,14,17,19,12,13,15,16,18,24,25,23,26,27,28/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:26.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s21;s15d16;s22;s17s18;s19;s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;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;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;2.6038,-1.5046,0;9.3068,6.1548,0;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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.6933,5.2202,0;8.191,6.0849,0;9.7405,5.906,0;9.3055,6.6548,0;2.1628,2.5055,0;
Duplicates	CHEMBL105811_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t0.sdf