CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107788 (8337)

Formula C₂₂H₁₇N₃O

MW 339.4

InChIKey KKBVEGAOULRGTK-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

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 3.7

logP 5.4034

PSA 68.01

MR 106.598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.04893

PM7_Total_Energy_ev -3784.07762

PM7_Electronic_Energy_ev -28990.25737

PM7_Dipole_Debye 2.85392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 363.98

PM7_COSMO_Volue_cubic_ang 403.63

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 6.626

PM7_Global_Hardness_ev 3.313

PM7_Global_Softness_ev 0.3018412315122246

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.82825

PM7_Electrophilicity_ev 3.8824606097192875

OPENEYE_Name (~{E})-3-[4-(acridin-9-ylamino)phenyl]prop-2-enamide

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

Canonical_SMILES NC(=O)/C=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H17N3O/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/h1-14H,(H2,23,26)(H,24,25)/f/h24H,23H2

InChI_3D 1S/C22H17N3O/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/h1-14H,(H2,23,26)(H,24,25)/b14-11+

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,20,11,12,21,15,18,13,14,16,17,22,19,24,25,23,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;w20;s21;s16d17;s22;s18s19;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;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;6.7128,4.6479,0;7.5801,4.1502,0;8.4448,4.6525,0;2.6038,-1.5046,0;9.3122,4.1548,0;2.5965,2.2567,0;8.4421,5.6525,0;-.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;6.7114,5.1479,0;7.5815,3.6502,0;9.3135,3.6548,0;9.7445,4.406,0;2.1628,2.5055,0;

Duplicates CHEMBL107788;CHEMBL3277345_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107788.sdf

Formula	C₂₂H₁₇N₃O
MW	339.4
InChIKey	KKBVEGAOULRGTK-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
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	3.7
logP	5.4034
PSA	68.01
MR	106.598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.04893
PM7_Total_Energy_ev	-3784.07762
PM7_Electronic_Energy_ev	-28990.25737
PM7_Dipole_Debye	2.85392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	363.98
PM7_COSMO_Volue_cubic_ang	403.63
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	6.626
PM7_Global_Hardness_ev	3.313
PM7_Global_Softness_ev	0.3018412315122246
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.82825
PM7_Electrophilicity_ev	3.8824606097192875
OPENEYE_Name	(~{E})-3-[4-(acridin-9-ylamino)phenyl]prop-2-enamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C=CC(=O)N
Canonical_SMILES	NC(=O)/C=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H17N3O/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/h1-14H,(H2,23,26)(H,24,25)/f/h24H,23H2
InChI_3D	1S/C22H17N3O/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/h1-14H,(H2,23,26)(H,24,25)/b14-11+
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,20,11,12,21,15,18,13,14,16,17,22,19,24,25,23,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;w20;s21;s16d17;s22;s18s19;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;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;6.7128,4.6479,0;7.5801,4.1502,0;8.4448,4.6525,0;2.6038,-1.5046,0;9.3122,4.1548,0;2.5965,2.2567,0;8.4421,5.6525,0;-.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;6.7114,5.1479,0;7.5815,3.6502,0;9.3135,3.6548,0;9.7445,4.406,0;2.1628,2.5055,0;
Duplicates	CHEMBL107788;CHEMBL3277345_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107788.sdf