CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108456 (9048)

Formula C₂₁H₁₇N₃O

MW 327.38

InChIKey LHYFOTLVYDBZCK-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 3

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 3.59

logP 5.3122

PSA 68.01

MR 101.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.05391

PM7_Total_Energy_ev -3661.86745

PM7_Electronic_Energy_ev -28706.10596

PM7_Dipole_Debye 6.95601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -2.001

PM7_COSMO_Area_square_ang 343.59

PM7_COSMO_Volue_cubic_ang 389.49

PM7_Electron_Affinity_ev 2.001

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 4.245422263109476

OPENEYE_Name 9-(4-methylanilino)acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C(=O)N

InChI 1/C21H17N3O/c1-13-9-11-14(12-10-13)23-19-15-5-2-3-8-18(15)24-20-16(19)6-4-7-17(20)21(22)25/h2-12H,1H3,(H2,22,25)(H,23,24)/f/h23H,22H2

InChI_3D 1S/C21H17N3O/c1-13-9-11-14(12-10-13)23-19-15-5-2-3-8-18(15)24-20-16(19)6-4-7-17(20)21(22)25/h2-12H,1H3,(H2,22,25)(H,23,24)

AuxInfo 1/1/N:21,1,2,3,4,5,6,9,7,8,10,11,15,18,12,13,14,16,19,17,20,23,24,22,25/E:(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;d4;s5;d6;s7d8;d9s12;s13s14;s10d11;s12d13;s14;s15;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.3412,-2.5068,0;6.7128,4.6479,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.1451,4.8991,0;5.2062,-3.5077,0;5.6399,-2.7581,0;2.1628,2.5055,0;

Duplicates CHEMBL108456

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108456.sdf

Formula	C₂₁H₁₇N₃O
MW	327.38
InChIKey	LHYFOTLVYDBZCK-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	3
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	3.59
logP	5.3122
PSA	68.01
MR	101.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.05391
PM7_Total_Energy_ev	-3661.86745
PM7_Electronic_Energy_ev	-28706.10596
PM7_Dipole_Debye	6.95601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-2.001
PM7_COSMO_Area_square_ang	343.59
PM7_COSMO_Volue_cubic_ang	389.49
PM7_Electron_Affinity_ev	2.001
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	4.245422263109476
OPENEYE_Name	9-(4-methylanilino)acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C(=O)N
InChI	1/C21H17N3O/c1-13-9-11-14(12-10-13)23-19-15-5-2-3-8-18(15)24-20-16(19)6-4-7-17(20)21(22)25/h2-12H,1H3,(H2,22,25)(H,23,24)/f/h23H,22H2
InChI_3D	1S/C21H17N3O/c1-13-9-11-14(12-10-13)23-19-15-5-2-3-8-18(15)24-20-16(19)6-4-7-17(20)21(22)25/h2-12H,1H3,(H2,22,25)(H,23,24)
AuxInfo	1/1/N:21,1,2,3,4,5,6,9,7,8,10,11,15,18,12,13,14,16,19,17,20,23,24,22,25/E:(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;d4;s5;d6;s7d8;d9s12;s13s14;s10d11;s12d13;s14;s15;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.3412,-2.5068,0;6.7128,4.6479,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.1451,4.8991,0;5.2062,-3.5077,0;5.6399,-2.7581,0;2.1628,2.5055,0;
Duplicates	CHEMBL108456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108456.sdf