CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105933_p0 (6194)

Formula C₂₀H₁₇N₃

MW 299.37

InChIKey LAFDYMZVMIHLQL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.3636

PSA 50.94

MR 96.4661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.02351

PM7_Total_Energy_ev -3243.05787

PM7_Electronic_Energy_ev -24865.66369

PM7_Dipole_Debye 2.62259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 325.07

PM7_COSMO_Volue_cubic_ang 366

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 3.8679411504424777

OPENEYE_Name ~{N}-[4-(aminomethyl)phenyl]acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CN

Canonical_SMILES NCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H17N3/c21-13-14-9-11-15(12-10-14)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,13,21H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H17N3/c21-13-14-9-11-15(12-10-14)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,13,21H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,22,23,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s16d17;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;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;6.7128,4.6479,0;2.6038,-1.5046,0;7.5775,5.1502,0;2.5965,2.2567,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.5761,5.6502,0;8.0111,4.9014,0;2.1628,2.5055,0;

Duplicates CHEMBL105933_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p0.sdf

Formula	C₂₀H₁₇N₃
MW	299.37
InChIKey	LAFDYMZVMIHLQL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.3636
PSA	50.94
MR	96.4661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.02351
PM7_Total_Energy_ev	-3243.05787
PM7_Electronic_Energy_ev	-24865.66369
PM7_Dipole_Debye	2.62259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	325.07
PM7_COSMO_Volue_cubic_ang	366
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	3.8679411504424777
OPENEYE_Name	~{N}-[4-(aminomethyl)phenyl]acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CN
Canonical_SMILES	NCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H17N3/c21-13-14-9-11-15(12-10-14)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,13,21H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N3/c21-13-14-9-11-15(12-10-14)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,13,21H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,22,23,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s16d17;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;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;6.7128,4.6479,0;2.6038,-1.5046,0;7.5775,5.1502,0;2.5965,2.2567,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.5761,5.6502,0;8.0111,4.9014,0;2.1628,2.5055,0;
Duplicates	CHEMBL105933_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p0.sdf