CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106631 (7009)

Formula C₂₂H₁₉N₃O

MW 341.41

InChIKey VDTFLYLRSNPLFG-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 67.33734

PM7_Total_Energy_ev -3811.29771

PM7_Electronic_Energy_ev -30412.49505

PM7_Dipole_Debye 4.25518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -1.806

PM7_COSMO_Area_square_ang 362.28

PM7_COSMO_Volue_cubic_ang 412.83

PM7_Electron_Affinity_ev 1.806

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 6.443

PM7_Global_Hardness_ev 3.2215

PM7_Global_Softness_ev 0.3104144032283098

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.805375

PM7_Electrophilicity_ev 3.922979396243986

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methyl-acetamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)C)C

Canonical_SMILES CC(=O)N(c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C

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

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

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,20,17,18,13,14,15,16,19,24,23,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;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;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;2.6012,.5067,0;6.7121,4.8979,0;5.8448,5.3956,0;7.5821,3.4002,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7148,3.8979,0;7.5768,5.4002,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;6.0936,5.8293,0;5.5959,4.9619,0;5.4111,5.6444,0;7.3333,2.9665,0;8.0158,3.1514,0;7.831,3.8339,0;2.1648,1.7555,0;

Duplicates CHEMBL106631

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106631.sdf

Formula	C₂₂H₁₉N₃O
MW	341.41
InChIKey	VDTFLYLRSNPLFG-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	67.33734
PM7_Total_Energy_ev	-3811.29771
PM7_Electronic_Energy_ev	-30412.49505
PM7_Dipole_Debye	4.25518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-1.806
PM7_COSMO_Area_square_ang	362.28
PM7_COSMO_Volue_cubic_ang	412.83
PM7_Electron_Affinity_ev	1.806
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	6.443
PM7_Global_Hardness_ev	3.2215
PM7_Global_Softness_ev	0.3104144032283098
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.805375
PM7_Electrophilicity_ev	3.922979396243986
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methyl-acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)C)C
Canonical_SMILES	CC(=O)N(c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C22H19N3O/c1-15(26)25(2)17-13-11-16(12-14-17)23-22-18-7-3-5-9-20(18)24-21-10-6-4-8-19(21)22/h3-14H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H19N3O/c1-15(26)25(2)17-13-11-16(12-14-17)23-22-18-7-3-5-9-20(18)24-21-10-6-4-8-19(21)22/h3-14H,1-2H3,(H,23,24)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,20,17,18,13,14,15,16,19,24,23,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;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;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;2.6012,.5067,0;6.7121,4.8979,0;5.8448,5.3956,0;7.5821,3.4002,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7148,3.8979,0;7.5768,5.4002,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;6.0936,5.8293,0;5.5959,4.9619,0;5.4111,5.6444,0;7.3333,2.9665,0;8.0158,3.1514,0;7.831,3.8339,0;2.1648,1.7555,0;
Duplicates	CHEMBL106631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106631.sdf