CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110916 (11821)

Formula C₂₂H₁₉N₃O

MW 341.41

InChIKey GTRCKPKXHWPAEJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 5.1873

PSA 45.23

MR 108.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.763

PM7_Total_Energy_ev -3811.41673

PM7_Electronic_Energy_ev -31523.56491

PM7_Dipole_Debye 5.28587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -1.75

PM7_COSMO_Area_square_ang 348.86

PM7_COSMO_Volue_cubic_ang 417.76

PM7_Electron_Affinity_ev 1.75

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 6.643

PM7_Global_Hardness_ev 3.3215

PM7_Global_Softness_ev 0.30106879421947913

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -0.830375

PM7_Electrophilicity_ev 3.8717615911485774

OPENEYE_Name ~{N}-[3-(acridin-9-ylamino)phenyl]-~{N}-methyl-acetamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)N(C(=O)C)C

Canonical_SMILES CC(=O)N(c1cccc(c1)Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C22H19N3O/c1-15(26)25(2)17-9-7-8-16(14-17)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H19N3O/c1-15(26)25(2)17-9-7-8-16(14-17)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,1-2H3,(H,23,24)

AuxInfo 1/1/N:21,22,1,2,3,4,5,10,11,6,7,8,9,12,20,17,18,13,14,15,16,19,24,23,25,26/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;;d6;s7;d8s13;s9s14;s10d12;d11s12;s13d14;;s20;;s15d16;s17s19;s18s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.1962,2.7611,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3293,2.2626,0;5.195,3.7663,0;3.46,3.7642,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;4.3269,4.273,0;2.6012,.5067,0;3.459,5.7719,0;3.4578,6.7719,0;5.1911,5.774,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.3256,5.273,0;2.5936,5.2708,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;5.6292,2.511,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3299,1.7626,0;5.6284,4.0156,0;3.0259,4.0124,0;2.9578,6.7713,0;3.9578,6.7725,0;3.4572,7.2719,0;5.4416,5.3413,0;4.9405,6.2067,0;5.6238,6.0245,0;2.1628,2.5055,0;

Duplicates CHEMBL110916

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110916.sdf

Formula	C₂₂H₁₉N₃O
MW	341.41
InChIKey	GTRCKPKXHWPAEJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	5.1873
PSA	45.23
MR	108.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.763
PM7_Total_Energy_ev	-3811.41673
PM7_Electronic_Energy_ev	-31523.56491
PM7_Dipole_Debye	5.28587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-1.75
PM7_COSMO_Area_square_ang	348.86
PM7_COSMO_Volue_cubic_ang	417.76
PM7_Electron_Affinity_ev	1.75
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	6.643
PM7_Global_Hardness_ev	3.3215
PM7_Global_Softness_ev	0.30106879421947913
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-0.830375
PM7_Electrophilicity_ev	3.8717615911485774
OPENEYE_Name	~{N}-[3-(acridin-9-ylamino)phenyl]-~{N}-methyl-acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)N(C(=O)C)C
Canonical_SMILES	CC(=O)N(c1cccc(c1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C22H19N3O/c1-15(26)25(2)17-9-7-8-16(14-17)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H19N3O/c1-15(26)25(2)17-9-7-8-16(14-17)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,1-2H3,(H,23,24)
AuxInfo	1/1/N:21,22,1,2,3,4,5,10,11,6,7,8,9,12,20,17,18,13,14,15,16,19,24,23,25,26/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;;d6;s7;d8s13;s9s14;s10d12;d11s12;s13d14;;s20;;s15d16;s17s19;s18s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.1962,2.7611,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3293,2.2626,0;5.195,3.7663,0;3.46,3.7642,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;4.3269,4.273,0;2.6012,.5067,0;3.459,5.7719,0;3.4578,6.7719,0;5.1911,5.774,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.3256,5.273,0;2.5936,5.2708,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;5.6292,2.511,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3299,1.7626,0;5.6284,4.0156,0;3.0259,4.0124,0;2.9578,6.7713,0;3.9578,6.7725,0;3.4572,7.2719,0;5.4416,5.3413,0;4.9405,6.2067,0;5.6238,6.0245,0;2.1628,2.5055,0;
Duplicates	CHEMBL110916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110916.sdf