CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110711 (11587)

Formula C₂₁H₁₇N₃O

MW 327.38

InChIKey BUGQOWLKDVVUTA-FHGMOFAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

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 3.04

logP 4.9327

PSA 68.01

MR 101.473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.24341

PM7_Total_Energy_ev -3661.87624

PM7_Electronic_Energy_ev -28213.22998

PM7_Dipole_Debye 1.85113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 347.21

PM7_COSMO_Volue_cubic_ang 392.84

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 6.632

PM7_Global_Hardness_ev 3.316

PM7_Global_Softness_ev 0.30156815440289503

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.829

PM7_Electrophilicity_ev 3.8575639324487336

OPENEYE_Name 2-[4-(acridin-9-ylamino)phenyl]acetamide

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

Canonical_SMILES NC(=O)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H17N3O/c22-20(25)13-14-9-11-15(12-10-14)23-21-16-5-1-3-7-18(16)24-19-8-4-2-6-17(19)21/h1-12H,13H2,(H2,22,25)(H,23,24)/f/h23H,22H2

InChI_3D 1S/C21H17N3O/c22-20(25)13-14-9-11-15(12-10-14)23-21-16-5-1-3-7-18(16)24-19-8-4-2-6-17(19)21/h1-12H,13H2,(H2,22,25)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,21,15,18,13,14,16,17,20,19,23,24,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15s20;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s23;s24;/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;7.5775,5.1502,0;6.7128,4.6479,0;2.6038,-1.5046,0;8.4448,4.6525,0;2.5965,2.2567,0;7.5748,6.1502,0;-.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;6.9639,4.2156,0;6.4616,5.0802,0;8.4462,4.1525,0;8.8772,4.9037,0;2.1628,2.5055,0;

Duplicates CHEMBL110711;CHEMBL3249627_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110711.sdf

Formula	C₂₁H₁₇N₃O
MW	327.38
InChIKey	BUGQOWLKDVVUTA-FHGMOFAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
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	3.04
logP	4.9327
PSA	68.01
MR	101.473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.24341
PM7_Total_Energy_ev	-3661.87624
PM7_Electronic_Energy_ev	-28213.22998
PM7_Dipole_Debye	1.85113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	347.21
PM7_COSMO_Volue_cubic_ang	392.84
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	6.632
PM7_Global_Hardness_ev	3.316
PM7_Global_Softness_ev	0.30156815440289503
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.829
PM7_Electrophilicity_ev	3.8575639324487336
OPENEYE_Name	2-[4-(acridin-9-ylamino)phenyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC(=O)N
Canonical_SMILES	NC(=O)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H17N3O/c22-20(25)13-14-9-11-15(12-10-14)23-21-16-5-1-3-7-18(16)24-19-8-4-2-6-17(19)21/h1-12H,13H2,(H2,22,25)(H,23,24)/f/h23H,22H2
InChI_3D	1S/C21H17N3O/c22-20(25)13-14-9-11-15(12-10-14)23-21-16-5-1-3-7-18(16)24-19-8-4-2-6-17(19)21/h1-12H,13H2,(H2,22,25)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,21,15,18,13,14,16,17,20,19,23,24,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15s20;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s23;s24;/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;7.5775,5.1502,0;6.7128,4.6479,0;2.6038,-1.5046,0;8.4448,4.6525,0;2.5965,2.2567,0;7.5748,6.1502,0;-.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;6.9639,4.2156,0;6.4616,5.0802,0;8.4462,4.1525,0;8.8772,4.9037,0;2.1628,2.5055,0;
Duplicates	CHEMBL110711;CHEMBL3249627_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110711.sdf