CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105930 (6190)

Formula C₂₀H₁₇N₂

MW 285.37

InChIKey QHOFMRHCWSWZSG-QVOPCVQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.6341

PSA 15.91

MR 94.5887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.81274

PM7_Total_Energy_ev -3050.62182

PM7_Electronic_Energy_ev -23707.76538

PM7_Dipole_Debye 6.78733

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.389

PM7_LUMO_Energy_ev -5.623

PM7_COSMO_Area_square_ang 308.96

PM7_COSMO_Volue_cubic_ang 352.01

PM7_Electron_Affinity_ev 5.623

PM7_Ionization_Energy_ev 11.389

PM7_Energy_Gap_ev 5.766

PM7_Global_Hardness_ev 2.883

PM7_Global_Softness_ev 0.346860908775581

PM7_Chemical_Potential_ev -8.506

PM7_Electronigativity_ev 8.506

PM7_Back_Donation_Energy_ev -0.72075

PM7_Electrophilicity_ev 12.548046479361776

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

SMILES c1ccc(cc1)Nc2c3ccccc3[n+](c4c2cccc4)C

Canonical_SMILES C[n+]1c2ccccc2c(c2c1cccc2)Nc1ccccc1

InChI 1/C20H16N2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21-15-9-3-2-4-10-15/h2-14H,1H3/p+1/fC20H17N2/h21H/q+1

InChI_3D 1S/C20H16N2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21-15-9-3-2-4-10-15/h2-14H,1H3/p+1

AuxInfo 1/5/N:20,1,6,7,2,3,4,5,12,13,8,9,10,11,18,14,15,16,17,19,22,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2;d3;s4;d5;s6;d7;d8;s9;d10s14;s11s15;d12s13;s14d15;;s16d17s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s22;/rC:5.8481,4.1456,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.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;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.2804,4.3967,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;

Duplicates CHEMBL105930;CHEMBL4847748_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105930.sdf

Formula	C₂₀H₁₇N₂
MW	285.37
InChIKey	QHOFMRHCWSWZSG-QVOPCVQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.6341
PSA	15.91
MR	94.5887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.81274
PM7_Total_Energy_ev	-3050.62182
PM7_Electronic_Energy_ev	-23707.76538
PM7_Dipole_Debye	6.78733
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.389
PM7_LUMO_Energy_ev	-5.623
PM7_COSMO_Area_square_ang	308.96
PM7_COSMO_Volue_cubic_ang	352.01
PM7_Electron_Affinity_ev	5.623
PM7_Ionization_Energy_ev	11.389
PM7_Energy_Gap_ev	5.766
PM7_Global_Hardness_ev	2.883
PM7_Global_Softness_ev	0.346860908775581
PM7_Chemical_Potential_ev	-8.506
PM7_Electronigativity_ev	8.506
PM7_Back_Donation_Energy_ev	-0.72075
PM7_Electrophilicity_ev	12.548046479361776
OPENEYE_Name	10-methyl-~{N}-phenyl-acridin-10-ium-9-amine
SMILES	c1ccc(cc1)Nc2c3ccccc3[n+](c4c2cccc4)C
Canonical_SMILES	C[n+]1c2ccccc2c(c2c1cccc2)Nc1ccccc1
InChI	1/C20H16N2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21-15-9-3-2-4-10-15/h2-14H,1H3/p+1/fC20H17N2/h21H/q+1
InChI_3D	1S/C20H16N2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21-15-9-3-2-4-10-15/h2-14H,1H3/p+1
AuxInfo	1/5/N:20,1,6,7,2,3,4,5,12,13,8,9,10,11,18,14,15,16,17,19,22,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2;d3;s4;d5;s6;d7;d8;s9;d10s14;s11s15;d12s13;s14d15;;s16d17s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s22;/rC:5.8481,4.1456,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.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;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.2804,4.3967,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;
Duplicates	CHEMBL105930;CHEMBL4847748_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105930.sdf