CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110134_t0 (10930)

Formula C₂₀H₁₆N₃O₂

MW 330.37

InChIKey CNWOLTPGZURGQH-FEAAEMLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.9569

PSA 65.57

MR 101.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.26647

PM7_Total_Energy_ev -3810.69487

PM7_Electronic_Energy_ev -29689.65101

PM7_Dipole_Debye 11.43209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -5.96

PM7_COSMO_Area_square_ang 334.44

PM7_COSMO_Volue_cubic_ang 381.85

PM7_Electron_Affinity_ev 5.96

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 5.762

PM7_Global_Hardness_ev 2.881

PM7_Global_Softness_ev 0.3471017007983339

PM7_Chemical_Potential_ev -8.841

PM7_Electronigativity_ev 8.841

PM7_Back_Donation_Energy_ev -0.72025

PM7_Electrophilicity_ev 13.565303887539049

OPENEYE_Name 10-methyl-2-nitro-~{N}-phenyl-acridin-10-ium-9-amine

SMILES c1ccc(cc1)Nc2c3ccccc3[n+](c4c2cc(cc4)[N+](=O)[O-])C

Canonical_SMILES O[N](=O)c1ccc2c(c1)c(Nc1ccccc1)c1c([n+]2C)cccc1

InChI 1/C20H15N3O2/c1-22-18-10-6-5-9-16(18)20(21-14-7-3-2-4-8-14)17-13-15(23(24)25)11-12-19(17)22/h2-13H,1H3/p+1/fC20H16N3O2/h21H/q+1

InChI_3D 1S/C20H16N3O2/c1-22-18-10-6-5-9-16(18)20(21-14-7-3-2-4-8-14)17-13-15(23(24)25)11-12-19(17)22/h2-13H,1H3,(H,24,25)/p+1

AuxInfo 1/5/N:20,1,4,5,2,3,9,10,6,7,11,8,12,17,19,13,14,15,16,18,22,21,23,24,25/E:(3,4)(7,8)(24,25)/F:m/E:m/CRV:23.5/rA:41nCCCCCCCCCCCCCCCCCCCCN+NN+O-OHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6;s12;d7s13;s8s14;d9s10;s13d14;s11d12;;s15d16s20;s17s18;s19;s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;/rC:-.6651,4.1282,0;;0,-1.0057,0;-.6653,3.1282,0;.1982,4.633,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;5.2154,.0028,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0818,.5022,0;6.0824,1.5022,0;6.9475,.0016,0;-1.0988,4.377,0;-.4337,.2487,0;-.4326,-1.2564,0;-1.098,2.8776,0;.1961,5.133,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;3.0289,2.5078,0;

Duplicates CHEMBL110134_t0;CHEMBL110134_t1;CHEMBL609708_m2_t0;CHEMBL609708_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110134_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110134_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110134_t0.sdf

Formula	C₂₀H₁₆N₃O₂
MW	330.37
InChIKey	CNWOLTPGZURGQH-FEAAEMLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.9569
PSA	65.57
MR	101.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.26647
PM7_Total_Energy_ev	-3810.69487
PM7_Electronic_Energy_ev	-29689.65101
PM7_Dipole_Debye	11.43209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-5.96
PM7_COSMO_Area_square_ang	334.44
PM7_COSMO_Volue_cubic_ang	381.85
PM7_Electron_Affinity_ev	5.96
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	5.762
PM7_Global_Hardness_ev	2.881
PM7_Global_Softness_ev	0.3471017007983339
PM7_Chemical_Potential_ev	-8.841
PM7_Electronigativity_ev	8.841
PM7_Back_Donation_Energy_ev	-0.72025
PM7_Electrophilicity_ev	13.565303887539049
OPENEYE_Name	10-methyl-2-nitro-~{N}-phenyl-acridin-10-ium-9-amine
SMILES	c1ccc(cc1)Nc2c3ccccc3[n+](c4c2cc(cc4)[N+](=O)[O-])C
Canonical_SMILES	O[N](=O)c1ccc2c(c1)c(Nc1ccccc1)c1c([n+]2C)cccc1
InChI	1/C20H15N3O2/c1-22-18-10-6-5-9-16(18)20(21-14-7-3-2-4-8-14)17-13-15(23(24)25)11-12-19(17)22/h2-13H,1H3/p+1/fC20H16N3O2/h21H/q+1
InChI_3D	1S/C20H16N3O2/c1-22-18-10-6-5-9-16(18)20(21-14-7-3-2-4-8-14)17-13-15(23(24)25)11-12-19(17)22/h2-13H,1H3,(H,24,25)/p+1
AuxInfo	1/5/N:20,1,4,5,2,3,9,10,6,7,11,8,12,17,19,13,14,15,16,18,22,21,23,24,25/E:(3,4)(7,8)(24,25)/F:m/E:m/CRV:23.5/rA:41nCCCCCCCCCCCCCCCCCCCCN+NN+O-OHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6;s12;d7s13;s8s14;d9s10;s13d14;s11d12;;s15d16s20;s17s18;s19;s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;/rC:-.6651,4.1282,0;;0,-1.0057,0;-.6653,3.1282,0;.1982,4.633,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;5.2154,.0028,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0818,.5022,0;6.0824,1.5022,0;6.9475,.0016,0;-1.0988,4.377,0;-.4337,.2487,0;-.4326,-1.2564,0;-1.098,2.8776,0;.1961,5.133,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;3.0289,2.5078,0;
Duplicates	CHEMBL110134_t0;CHEMBL110134_t1;CHEMBL609708_m2_t0;CHEMBL609708_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110134_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110134_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110134_t0.sdf