CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110236_p7_t0 (11053)

Formula C₂₀H₁₉N₄O₂S

MW 379.46

InChIKey PFGKKARUURBVJL-PDSQLIIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 5.3109

PSA 120.21

MR 108.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.02249

PM7_Total_Energy_ev -4218.33656

PM7_Electronic_Energy_ev -33737.61443

PM7_Dipole_Debye 13.35454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -4.847

PM7_COSMO_Area_square_ang 375.45

PM7_COSMO_Volue_cubic_ang 429.93

PM7_Electron_Affinity_ev 4.847

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -8.3695

PM7_Electronigativity_ev 8.3695

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 9.943013520227112

OPENEYE_Name (~{E})-(3-amino-10~{H}-acridin-9-ylidene)-[4-(methylsulfamoyl)phenyl]ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3)S(=O)(=O)NC)c4ccc(cc4[nH]2)N

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)/[NH]=c/1c2ccccc2[nH]c2c1ccc(c2)N

InChI 1/C20H18N4O2S/c1-22-27(25,26)15-9-7-14(8-10-15)23-20-16-4-2-3-5-18(16)24-19-12-13(21)6-11-17(19)20/h2-12,22H,21H2,1H3,(H,23,24)/p+1/fC20H19N4O2S/h23-24H/q+1

InChI_3D 1S/C20H19N4O2S/c1-22-27(25,26)15-9-7-14(8-10-15)23-20-16-4-2-3-5-18(16)24-19-12-13(21)6-11-17(19)20/h2-12,22-24H,21H2,1H3/b23-20+

AuxInfo 1/1/N:20,1,2,3,7,8,5,6,9,10,4,11,17,14,18,12,13,15,16,19,23,24,21,22,25,26,27/E:(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11d13;s8d11;s9d10;s12s13;;s14w19;s15s16;s17;s20;;;s18s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;s23;s24;s21;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;5.2154,.0028,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;5.8481,4.1456,0;2.6012,.5067,0;8.4448,4.6525,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.0813,-1.5062,0;7.5775,5.1502,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;5.6486,.2525,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;8.6937,5.0862,0;8.196,4.2188,0;8.8785,4.4037,0;2.6033,-2.0046,0;6.0808,-2.0062,0;6.5146,-1.2566,0;7.5761,5.6502,0;2.1628,2.5055,0;

Duplicates CHEMBL110236_p7_t0;CHEMBL1204332_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110236_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110236_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110236_p7_t0.sdf

Formula	C₂₀H₁₉N₄O₂S
MW	379.46
InChIKey	PFGKKARUURBVJL-PDSQLIIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	5.3109
PSA	120.21
MR	108.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.02249
PM7_Total_Energy_ev	-4218.33656
PM7_Electronic_Energy_ev	-33737.61443
PM7_Dipole_Debye	13.35454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-4.847
PM7_COSMO_Area_square_ang	375.45
PM7_COSMO_Volue_cubic_ang	429.93
PM7_Electron_Affinity_ev	4.847
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-8.3695
PM7_Electronigativity_ev	8.3695
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	9.943013520227112
OPENEYE_Name	(~{E})-(3-amino-10~{H}-acridin-9-ylidene)-[4-(methylsulfamoyl)phenyl]ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3)S(=O)(=O)NC)c4ccc(cc4[nH]2)N
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)/[NH]=c/1c2ccccc2[nH]c2c1ccc(c2)N
InChI	1/C20H18N4O2S/c1-22-27(25,26)15-9-7-14(8-10-15)23-20-16-4-2-3-5-18(16)24-19-12-13(21)6-11-17(19)20/h2-12,22H,21H2,1H3,(H,23,24)/p+1/fC20H19N4O2S/h23-24H/q+1
InChI_3D	1S/C20H19N4O2S/c1-22-27(25,26)15-9-7-14(8-10-15)23-20-16-4-2-3-5-18(16)24-19-12-13(21)6-11-17(19)20/h2-12,22-24H,21H2,1H3/b23-20+
AuxInfo	1/1/N:20,1,2,3,7,8,5,6,9,10,4,11,17,14,18,12,13,15,16,19,23,24,21,22,25,26,27/E:(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11d13;s8d11;s9d10;s12s13;;s14w19;s15s16;s17;s20;;;s18s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;s23;s24;s21;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;5.2154,.0028,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;5.8481,4.1456,0;2.6012,.5067,0;8.4448,4.6525,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.0813,-1.5062,0;7.5775,5.1502,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;5.6486,.2525,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;8.6937,5.0862,0;8.196,4.2188,0;8.8785,4.4037,0;2.6033,-2.0046,0;6.0808,-2.0062,0;6.5146,-1.2566,0;7.5761,5.6502,0;2.1628,2.5055,0;
Duplicates	CHEMBL110236_p7_t0;CHEMBL1204332_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110236_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110236_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110236_p7_t0.sdf