CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107370 (7865)

Formula C₂₀H₁₇N₃O

MW 315.37

InChIKey ZFZIUGOGRMNHQT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.3766

PSA 60.17

MR 99.6891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.93787

PM7_Total_Energy_ev -3538.09223

PM7_Electronic_Energy_ev -27495.84343

PM7_Dipole_Debye 6.03167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.524

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 334.06

PM7_COSMO_Volue_cubic_ang 376.88

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 7.524

PM7_Energy_Gap_ev 6.133

PM7_Global_Hardness_ev 3.0665

PM7_Global_Softness_ev 0.3261046796021523

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -0.766625

PM7_Electrophilicity_ev 3.239736874286646

OPENEYE_Name ~{N}1-acridin-9-yl-2-methoxy-benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)N

Canonical_SMILES COc1cc(N)ccc1Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H17N3O/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,21H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H17N3O/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,21H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,22,21,23,24/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;s14d15;s16;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;2.6038,-1.5046,0;-1.5345,4.6117,0;2.5965,2.2567,0;1.9421,4.6376,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.5381,5.1117,0;-1.9658,4.3586,0;3.0289,2.5078,0;

Duplicates CHEMBL107370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107370.sdf

Formula	C₂₀H₁₇N₃O
MW	315.37
InChIKey	ZFZIUGOGRMNHQT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.3766
PSA	60.17
MR	99.6891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.93787
PM7_Total_Energy_ev	-3538.09223
PM7_Electronic_Energy_ev	-27495.84343
PM7_Dipole_Debye	6.03167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.524
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	334.06
PM7_COSMO_Volue_cubic_ang	376.88
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	7.524
PM7_Energy_Gap_ev	6.133
PM7_Global_Hardness_ev	3.0665
PM7_Global_Softness_ev	0.3261046796021523
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-0.766625
PM7_Electrophilicity_ev	3.239736874286646
OPENEYE_Name	~{N}1-acridin-9-yl-2-methoxy-benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)N
Canonical_SMILES	COc1cc(N)ccc1Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H17N3O/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,21H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H17N3O/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,21H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,22,21,23,24/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;s14d15;s16;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;2.6038,-1.5046,0;-1.5345,4.6117,0;2.5965,2.2567,0;1.9421,4.6376,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.5381,5.1117,0;-1.9658,4.3586,0;3.0289,2.5078,0;
Duplicates	CHEMBL107370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107370.sdf