CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105933_p7 (6195)

Formula C₂₀H₁₈N₃

MW 300.38

InChIKey LAFDYMZVMIHLQL-SSULTQBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.9465

PSA 52.56

MR 97.7238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 256.14304

PM7_Total_Energy_ev -3250.12707

PM7_Electronic_Energy_ev -25184.01015

PM7_Dipole_Debye 24.97782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.488

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 329.12

PM7_COSMO_Volue_cubic_ang 368.74

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 10.488

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -7.1755

PM7_Electronigativity_ev 7.1755

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 7.771743433962264

OPENEYE_Name [4-(acridin-9-ylamino)phenyl]methylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(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)/p+1/fC20H18N3/h21-22H/q+1

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)/p+1

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:41nCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHH/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;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;2.6038,-1.5046,0;-2.3998,5.1236,0;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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-1.2836,5.0595,0;-1.7813,4.1922,0;-2.151,5.5572,0;-2.6486,4.6899,0;3.0289,2.5078,0;-2.8335,5.3724,0;

Duplicates CHEMBL105933_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p7.sdf

Formula	C₂₀H₁₈N₃
MW	300.38
InChIKey	LAFDYMZVMIHLQL-SSULTQBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.9465
PSA	52.56
MR	97.7238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	256.14304
PM7_Total_Energy_ev	-3250.12707
PM7_Electronic_Energy_ev	-25184.01015
PM7_Dipole_Debye	24.97782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.488
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	329.12
PM7_COSMO_Volue_cubic_ang	368.74
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	10.488
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-7.1755
PM7_Electronigativity_ev	7.1755
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	7.771743433962264
OPENEYE_Name	[4-(acridin-9-ylamino)phenyl]methylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(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)/p+1/fC20H18N3/h21-22H/q+1
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)/p+1
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:41nCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHH/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;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;2.6038,-1.5046,0;-2.3998,5.1236,0;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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-1.2836,5.0595,0;-1.7813,4.1922,0;-2.151,5.5572,0;-2.6486,4.6899,0;3.0289,2.5078,0;-2.8335,5.3724,0;
Duplicates	CHEMBL105933_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105933_p7.sdf