CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107825 (8368)

Formula C₂₁H₁₅N₅O₂

MW 369.38

InChIKey JNGCJADVLPPNTR-QEEWTRONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.3719

PSA 95.57

MR 109.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.98784

PM7_Total_Energy_ev -4301.08881

PM7_Electronic_Energy_ev -33669.50842

PM7_Dipole_Debye 3.70537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 363.09

PM7_COSMO_Volue_cubic_ang 408.66

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 3.7627846136329133

OPENEYE_Name 4-[4-(acridin-9-ylamino)phenyl]-1,2,4-triazolidine-3,5-dione

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)n5c(=O)[nH][nH]c5=O

Canonical_SMILES O=c1[nH][nH]c(=O)n1c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H15N5O2/c27-20-24-25-21(28)26(20)14-11-9-13(10-12-14)22-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1-12H,(H,22,23)(H,24,27)(H,25,28)/f/h22,24-25H

InChI_3D 1S/C21H15N5O2/c27-20-24-25-21(28)26(20)14-11-9-13(10-12-14)22-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1-12H,(H,22,23)(H,24,27)(H,25,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,18,17,13,14,15,16,19,20,21,26,22,23,24,25,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(20,21)(24,25)(27,28)/gE:(2,3)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s15d16;s20;s21s23;s17s20s21;s18s19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s26;/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;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;7.6293,4.2442,0;6.8159,5.6425,0;2.6038,-1.5046,0;8.2983,4.9896,0;7.7929,5.8578,0;6.7128,4.6479,0;2.5965,2.2567,0;7.8399,3.2666,0;6.0699,6.3084,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;8.7957,4.9386,0;7.9937,6.3156,0;2.1628,2.5055,0;

Duplicates CHEMBL107825

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107825.sdf

Formula	C₂₁H₁₅N₅O₂
MW	369.38
InChIKey	JNGCJADVLPPNTR-QEEWTRONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.3719
PSA	95.57
MR	109.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.98784
PM7_Total_Energy_ev	-4301.08881
PM7_Electronic_Energy_ev	-33669.50842
PM7_Dipole_Debye	3.70537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	363.09
PM7_COSMO_Volue_cubic_ang	408.66
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	3.7627846136329133
OPENEYE_Name	4-[4-(acridin-9-ylamino)phenyl]-1,2,4-triazolidine-3,5-dione
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)n5c(=O)[nH][nH]c5=O
Canonical_SMILES	O=c1[nH][nH]c(=O)n1c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H15N5O2/c27-20-24-25-21(28)26(20)14-11-9-13(10-12-14)22-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1-12H,(H,22,23)(H,24,27)(H,25,28)/f/h22,24-25H
InChI_3D	1S/C21H15N5O2/c27-20-24-25-21(28)26(20)14-11-9-13(10-12-14)22-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1-12H,(H,22,23)(H,24,27)(H,25,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,18,17,13,14,15,16,19,20,21,26,22,23,24,25,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(20,21)(24,25)(27,28)/gE:(2,3)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s15d16;s20;s21s23;s17s20s21;s18s19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s26;/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;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;7.6293,4.2442,0;6.8159,5.6425,0;2.6038,-1.5046,0;8.2983,4.9896,0;7.7929,5.8578,0;6.7128,4.6479,0;2.5965,2.2567,0;7.8399,3.2666,0;6.0699,6.3084,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;8.7957,4.9386,0;7.9937,6.3156,0;2.1628,2.5055,0;
Duplicates	CHEMBL107825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107825.sdf