CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107072_p0_t1 (7512)

Formula C₁₉H₁₆N₅O₄S

MW 410.43

InChIKey NIINYVUAYHXJJA-FNCDCXPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 5.1194

PSA 152.9

MR 113.319

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.78735

PM7_Total_Energy_ev -4827.73023

PM7_Electronic_Energy_ev -38172.07339

PM7_Dipole_Debye 11.39428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.366

PM7_LUMO_Energy_ev -5.611

PM7_COSMO_Area_square_ang 386.13

PM7_COSMO_Volue_cubic_ang 441.58

PM7_Electron_Affinity_ev 5.611

PM7_Ionization_Energy_ev 12.366

PM7_Energy_Gap_ev 6.755

PM7_Global_Hardness_ev 3.3775

PM7_Global_Softness_ev 0.29607698001480387

PM7_Chemical_Potential_ev -8.9885

PM7_Electronigativity_ev 8.9885

PM7_Back_Donation_Energy_ev -0.844375

PM7_Electrophilicity_ev 11.960493301258326

OPENEYE_Name (~{Z})-[6-(methanesulfonamido)-3-pyridyl]-(3-nitro-10~{H}-acridin-9-ylidene)ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(nc3)NS(=O)(=O)C)c4ccc(cc4[nH]2)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc2c(c1)[nH]c1c(/c/2=[NH]/c2ccc(nc2)NS(=O)(=O)C)cccc1

InChI 1/C19H15N5O4S/c1-29(27,28)23-18-9-6-12(11-20-18)21-19-14-4-2-3-5-16(14)22-17-10-13(24(25)26)7-8-15(17)19/h2-11H,1H3,(H,20,23)(H,21,22)/p+1/fC19H16N5O4S/h21-23H/q+1

InChI_3D 1S/C19H16N5O4S/c1-29(27,28)23-18-9-6-12(11-20-18)21-19-14-4-2-3-5-16(14)22-17-10-13(24(25)26)7-8-15(17)19/h2-11,21-22H,1H3,(H,20,23)/b21-19-

AuxInfo 1/1/N:19,1,2,3,5,7,6,4,8,9,10,16,15,11,12,13,14,17,18,20,24,21,22,23,25,26,27,28,29/E:(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:45nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9d12;s6d9;s7d10;s8;s11s12;;s10d17;s13s14;s17;s15;s16w18;d23;d23;;;s19s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1085,4.1358,0;4.971,4.6419,0;4.3422,-1.5068,0;4.9823,2.6367,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.1097,3.1357,0;5.8436,4.1429,0;2.6012,.5067,0;8.4452,3.6612,0;5.8537,3.1378,0;2.6038,-1.5046,0;6.7061,4.649,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.0695,5.0246,0;7.0818,3.2856,0;7.5756,4.1551,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6745,4.384,0;4.9682,5.1419,0;4.3417,-2.0068,0;4.9829,2.1367,0;8.1982,3.2265,0;8.6921,4.096,0;8.8799,3.4143,0;2.6033,-2.0046,0;6.7025,5.149,0;2.1628,2.5055,0;

Duplicates CHEMBL107072_p0_t1;CHEMBL107072_p7_t0;CHEMBL107072_p7_t1;CHEMBL1204328_m2_p0_t1;CHEMBL1204328_m2_p7_t0;CHEMBL1204328_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t1.sdf

Formula	C₁₉H₁₆N₅O₄S
MW	410.43
InChIKey	NIINYVUAYHXJJA-FNCDCXPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	5.1194
PSA	152.9
MR	113.319
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.78735
PM7_Total_Energy_ev	-4827.73023
PM7_Electronic_Energy_ev	-38172.07339
PM7_Dipole_Debye	11.39428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.366
PM7_LUMO_Energy_ev	-5.611
PM7_COSMO_Area_square_ang	386.13
PM7_COSMO_Volue_cubic_ang	441.58
PM7_Electron_Affinity_ev	5.611
PM7_Ionization_Energy_ev	12.366
PM7_Energy_Gap_ev	6.755
PM7_Global_Hardness_ev	3.3775
PM7_Global_Softness_ev	0.29607698001480387
PM7_Chemical_Potential_ev	-8.9885
PM7_Electronigativity_ev	8.9885
PM7_Back_Donation_Energy_ev	-0.844375
PM7_Electrophilicity_ev	11.960493301258326
OPENEYE_Name	(~{Z})-[6-(methanesulfonamido)-3-pyridyl]-(3-nitro-10~{H}-acridin-9-ylidene)ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(nc3)NS(=O)(=O)C)c4ccc(cc4[nH]2)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc2c(c1)[nH]c1c(/c/2=[NH]/c2ccc(nc2)NS(=O)(=O)C)cccc1
InChI	1/C19H15N5O4S/c1-29(27,28)23-18-9-6-12(11-20-18)21-19-14-4-2-3-5-16(14)22-17-10-13(24(25)26)7-8-15(17)19/h2-11H,1H3,(H,20,23)(H,21,22)/p+1/fC19H16N5O4S/h21-23H/q+1
InChI_3D	1S/C19H16N5O4S/c1-29(27,28)23-18-9-6-12(11-20-18)21-19-14-4-2-3-5-16(14)22-17-10-13(24(25)26)7-8-15(17)19/h2-11,21-22H,1H3,(H,20,23)/b21-19-
AuxInfo	1/1/N:19,1,2,3,5,7,6,4,8,9,10,16,15,11,12,13,14,17,18,20,24,21,22,23,25,26,27,28,29/E:(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:45nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9d12;s6d9;s7d10;s8;s11s12;;s10d17;s13s14;s17;s15;s16w18;d23;d23;;;s19s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1085,4.1358,0;4.971,4.6419,0;4.3422,-1.5068,0;4.9823,2.6367,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.1097,3.1357,0;5.8436,4.1429,0;2.6012,.5067,0;8.4452,3.6612,0;5.8537,3.1378,0;2.6038,-1.5046,0;6.7061,4.649,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.0695,5.0246,0;7.0818,3.2856,0;7.5756,4.1551,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6745,4.384,0;4.9682,5.1419,0;4.3417,-2.0068,0;4.9829,2.1367,0;8.1982,3.2265,0;8.6921,4.096,0;8.8799,3.4143,0;2.6033,-2.0046,0;6.7025,5.149,0;2.1628,2.5055,0;
Duplicates	CHEMBL107072_p0_t1;CHEMBL107072_p7_t0;CHEMBL107072_p7_t1;CHEMBL1204328_m2_p0_t1;CHEMBL1204328_m2_p7_t0;CHEMBL1204328_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t1.sdf