CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106421 (6764)

Formula C₂₀H₁₇N₃O

MW 315.37

InChIKey UANSUOYZALRSNA-QWOVJGMINA-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 75.67341

PM7_Total_Energy_ev -3538.12758

PM7_Electronic_Energy_ev -27121.13252

PM7_Dipole_Debye 3.26857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.57

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 335.74

PM7_COSMO_Volue_cubic_ang 375.55

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 7.57

PM7_Energy_Gap_ev 6.1

PM7_Global_Hardness_ev 3.05

PM7_Global_Softness_ev 0.32786885245901637

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.7625

PM7_Electrophilicity_ev 3.3492459016393443

OPENEYE_Name ~{N}4-(2-methoxyacridin-9-yl)benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)OC)Nc4ccc(cc4)N

Canonical_SMILES COc1ccc2c(c1)c(Nc1ccc(cc1)N)c1c(n2)cccc1

InChI 1/C20H17N3O/c1-24-15-10-11-19-17(12-15)20(16-4-2-3-5-18(16)23-19)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)/f/h22H

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

AuxInfo 1/1/N:20,1,2,3,4,6,7,8,9,10,5,11,16,17,19,12,13,14,15,18,22,23,21,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s11;d4s12;s5s13;s6d7;s8d9;s12d13;s10d11;;s14d15;s16;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.1982,4.633,0;-.6653,3.1282,0;1.07,4.1327,0;.2065,2.6279,0;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;-.6651,4.1282,0;1.0786,3.1276,0;2.6012,.5067,0;5.2154,.0028,0;6.0824,1.5022,0;2.6038,-1.5046,0;-1.5324,4.6259,0;2.5965,2.2567,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.1961,5.133,0;-1.098,2.8776,0;1.5016,4.3852,0;.2064,2.1279,0;5.6486,-1.2557,0;4.3406,1.0094,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-1.9648,4.3747,0;-1.5338,5.1259,0;3.0289,2.5078,0;

Duplicates CHEMBL106421

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106421.sdf

Formula	C₂₀H₁₇N₃O
MW	315.37
InChIKey	UANSUOYZALRSNA-QWOVJGMINA-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	75.67341
PM7_Total_Energy_ev	-3538.12758
PM7_Electronic_Energy_ev	-27121.13252
PM7_Dipole_Debye	3.26857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.57
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	335.74
PM7_COSMO_Volue_cubic_ang	375.55
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	7.57
PM7_Energy_Gap_ev	6.1
PM7_Global_Hardness_ev	3.05
PM7_Global_Softness_ev	0.32786885245901637
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.7625
PM7_Electrophilicity_ev	3.3492459016393443
OPENEYE_Name	~{N}4-(2-methoxyacridin-9-yl)benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)OC)Nc4ccc(cc4)N
Canonical_SMILES	COc1ccc2c(c1)c(Nc1ccc(cc1)N)c1c(n2)cccc1
InChI	1/C20H17N3O/c1-24-15-10-11-19-17(12-15)20(16-4-2-3-5-18(16)23-19)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N3O/c1-24-15-10-11-19-17(12-15)20(16-4-2-3-5-18(16)23-19)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,6,7,8,9,10,5,11,16,17,19,12,13,14,15,18,22,23,21,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s11;d4s12;s5s13;s6d7;s8d9;s12d13;s10d11;;s14d15;s16;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.1982,4.633,0;-.6653,3.1282,0;1.07,4.1327,0;.2065,2.6279,0;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;-.6651,4.1282,0;1.0786,3.1276,0;2.6012,.5067,0;5.2154,.0028,0;6.0824,1.5022,0;2.6038,-1.5046,0;-1.5324,4.6259,0;2.5965,2.2567,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.1961,5.133,0;-1.098,2.8776,0;1.5016,4.3852,0;.2064,2.1279,0;5.6486,-1.2557,0;4.3406,1.0094,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-1.9648,4.3747,0;-1.5338,5.1259,0;3.0289,2.5078,0;
Duplicates	CHEMBL106421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106421.sdf