CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110917 (11822)

Formula C₂₂H₁₉N₃O

MW 341.41

InChIKey YDAXTCGACADAPH-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 5.3228

PSA 68.01

MR 106.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.86818

PM7_Total_Energy_ev -3811.78011

PM7_Electronic_Energy_ev -29743.28701

PM7_Dipole_Debye 3.99684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 367.39

PM7_COSMO_Volue_cubic_ang 413.24

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 3.840203478002378

OPENEYE_Name 3-[4-(acridin-9-ylamino)phenyl]propanamide

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

Canonical_SMILES NC(=O)CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H19N3O/c23-21(26)14-11-15-9-12-16(13-10-15)24-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1-10,12-13H,11,14H2,(H2,23,26)(H,24,25)/f/h24H,23H2

InChI_3D 1S/C22H19N3O/c23-21(26)14-11-15-9-12-16(13-10-15)24-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1-10,12-13H,11,14H2,(H2,23,26)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,21,11,12,22,15,18,13,14,16,17,20,19,24,25,23,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20s21;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.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;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;8.4421,5.6525,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;8.4395,6.6525,0;2.5965,2.2567,0;9.3095,5.1548,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.8286,4.7179,0;7.3263,5.5826,0;8.0058,6.9014,0;8.8718,6.9037,0;2.1628,2.5055,0;

Duplicates CHEMBL110917;CHEMBL3251484_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110917.sdf

Formula	C₂₂H₁₉N₃O
MW	341.41
InChIKey	YDAXTCGACADAPH-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	5.3228
PSA	68.01
MR	106.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.86818
PM7_Total_Energy_ev	-3811.78011
PM7_Electronic_Energy_ev	-29743.28701
PM7_Dipole_Debye	3.99684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	367.39
PM7_COSMO_Volue_cubic_ang	413.24
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	3.840203478002378
OPENEYE_Name	3-[4-(acridin-9-ylamino)phenyl]propanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCC(=O)N
Canonical_SMILES	NC(=O)CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H19N3O/c23-21(26)14-11-15-9-12-16(13-10-15)24-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1-10,12-13H,11,14H2,(H2,23,26)(H,24,25)/f/h24H,23H2
InChI_3D	1S/C22H19N3O/c23-21(26)14-11-15-9-12-16(13-10-15)24-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1-10,12-13H,11,14H2,(H2,23,26)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,21,11,12,22,15,18,13,14,16,17,20,19,24,25,23,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20s21;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.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;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;8.4421,5.6525,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;8.4395,6.6525,0;2.5965,2.2567,0;9.3095,5.1548,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.8286,4.7179,0;7.3263,5.5826,0;8.0058,6.9014,0;8.8718,6.9037,0;2.1628,2.5055,0;
Duplicates	CHEMBL110917;CHEMBL3251484_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110917.sdf