CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110881 (11786)

Formula C₂₁H₁₈N₂

MW 298.39

InChIKey FRHBUIKVKYWTEN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.8214

PSA 24.92

MR 98.7247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.53166

PM7_Total_Energy_ev -3193.53994

PM7_Electronic_Energy_ev -25720.53623

PM7_Dipole_Debye 3.26181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 316.45

PM7_COSMO_Volue_cubic_ang 372.85

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 6.573

PM7_Global_Hardness_ev 3.2865

PM7_Global_Softness_ev 0.3042750646584512

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.821625

PM7_Electrophilicity_ev 3.418886391297733

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4c(cccc4C)C

Canonical_SMILES Cc1cccc(c1Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C21H18N2/c1-14-8-7-9-15(2)20(14)23-21-16-10-3-5-12-18(16)22-19-13-6-4-11-17(19)21/h3-13H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H18N2/c1-14-8-7-9-15(2)20(14)23-21-16-10-3-5-12-18(16)22-19-13-6-4-11-17(19)21/h3-13H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,8,9,6,7,10,11,14,15,12,13,16,17,19,18,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s5;s3;d4;d6;s7;s8;d9;d10s12;s11s13;s12d13;d14s15;s14;s15;s16d17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;-.0126,3.0049,0;.8679,.5079,0;4.3415,.5094,0;-.0128,2.0049,0;.8507,3.5098,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8591,1.5046,0;1.7226,3.0095,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;1.7312,2.0044,0;.8586,-.2454,0;2.5858,3.5144,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;-.4462,3.2538,0;.8679,1.0079,0;4.3406,1.0094,0;-.4455,1.7544,0;.8486,4.0098,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.3586,-.2455,0;.3586,-.2452,0;.8584,-.7454,0;2.8382,3.0828,0;2.3333,3.946,0;3.0174,3.7668,0;3.0309,1.7579,0;

Duplicates CHEMBL110881

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110881.sdf

Formula	C₂₁H₁₈N₂
MW	298.39
InChIKey	FRHBUIKVKYWTEN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.8214
PSA	24.92
MR	98.7247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.53166
PM7_Total_Energy_ev	-3193.53994
PM7_Electronic_Energy_ev	-25720.53623
PM7_Dipole_Debye	3.26181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	316.45
PM7_COSMO_Volue_cubic_ang	372.85
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	6.573
PM7_Global_Hardness_ev	3.2865
PM7_Global_Softness_ev	0.3042750646584512
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.821625
PM7_Electrophilicity_ev	3.418886391297733
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4c(cccc4C)C
Canonical_SMILES	Cc1cccc(c1Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C21H18N2/c1-14-8-7-9-15(2)20(14)23-21-16-10-3-5-12-18(16)22-19-13-6-4-11-17(19)21/h3-13H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H18N2/c1-14-8-7-9-15(2)20(14)23-21-16-10-3-5-12-18(16)22-19-13-6-4-11-17(19)21/h3-13H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,8,9,6,7,10,11,14,15,12,13,16,17,19,18,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s5;s3;d4;d6;s7;s8;d9;d10s12;s11s13;s12d13;d14s15;s14;s15;s16d17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;-.0126,3.0049,0;.8679,.5079,0;4.3415,.5094,0;-.0128,2.0049,0;.8507,3.5098,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8591,1.5046,0;1.7226,3.0095,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;1.7312,2.0044,0;.8586,-.2454,0;2.5858,3.5144,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;-.4462,3.2538,0;.8679,1.0079,0;4.3406,1.0094,0;-.4455,1.7544,0;.8486,4.0098,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.3586,-.2455,0;.3586,-.2452,0;.8584,-.7454,0;2.8382,3.0828,0;2.3333,3.946,0;3.0174,3.7668,0;3.0309,1.7579,0;
Duplicates	CHEMBL110881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110881.sdf