CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107072_p0_t0 (7511)

Formula C₁₉H₁₅N₅O₄S

MW 409.42

InChIKey NIINYVUAYHXJJA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 4.7966

PSA 145.25

MR 110.776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.67563

PM7_Total_Energy_ev -4821.06152

PM7_Electronic_Energy_ev -37469.11134

PM7_Dipole_Debye 6.75944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.918

PM7_COSMO_Area_square_ang 385.22

PM7_COSMO_Volue_cubic_ang 437.71

PM7_Electron_Affinity_ev 1.918

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -5.461

PM7_Electronigativity_ev 5.461

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 4.208653824442563

OPENEYE_Name ~{N}-[5-[(~{Z})-(3-nitro-10~{H}-acridin-9-ylidene)amino]-2-pyridyl]methanesulfonamide

SMILES c1ccc2c(c1)c(=Nc3ccc(nc3)NS(=O)(=O)C)c4ccc(cc4[nH]2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)[nH]c1c(/c/2=N/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)/f/h22-23H

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/h2-11H,1H3,(H,20,23)(H,21,22)(H,25,26)

AuxInfo 1/1/N:19,1,2,3,6,5,7,4,8,9,10,13,16,11,12,14,15,17,18,20,21,22,23,24,25,26,27,28,29/E:(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s4;s5d10;d6s11;s9d12;s7d9;s8;s11s12;;s10d17;s13w18;s14s15;s17;s16;s24;d24;;;s19s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;4.1085,4.1358,0;.8679,-1.5033,0;5.2154,.0028,0;4.971,4.6419,0;4.3422,-1.5068,0;4.9823,2.6367,0;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;5.8436,4.1429,0;2.6012,.5067,0;8.4452,3.6612,0;5.8537,3.1378,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7061,4.649,0;6.0813,-1.5062,0;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;3.6745,4.384,0;.8677,-2.0033,0;5.6486,.2525,0;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;

Duplicates CHEMBL107072_p0_t0;CHEMBL1204328_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t0.sdf

Formula	C₁₉H₁₅N₅O₄S
MW	409.42
InChIKey	NIINYVUAYHXJJA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	4.7966
PSA	145.25
MR	110.776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.67563
PM7_Total_Energy_ev	-4821.06152
PM7_Electronic_Energy_ev	-37469.11134
PM7_Dipole_Debye	6.75944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.918
PM7_COSMO_Area_square_ang	385.22
PM7_COSMO_Volue_cubic_ang	437.71
PM7_Electron_Affinity_ev	1.918
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-5.461
PM7_Electronigativity_ev	5.461
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	4.208653824442563
OPENEYE_Name	~{N}-[5-[(~{Z})-(3-nitro-10~{H}-acridin-9-ylidene)amino]-2-pyridyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(=Nc3ccc(nc3)NS(=O)(=O)C)c4ccc(cc4[nH]2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)[nH]c1c(/c/2=N/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)/f/h22-23H
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/h2-11H,1H3,(H,20,23)(H,21,22)(H,25,26)
AuxInfo	1/1/N:19,1,2,3,6,5,7,4,8,9,10,13,16,11,12,14,15,17,18,20,21,22,23,24,25,26,27,28,29/E:(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s4;s5d10;d6s11;s9d12;s7d9;s8;s11s12;;s10d17;s13w18;s14s15;s17;s16;s24;d24;;;s19s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;4.1085,4.1358,0;.8679,-1.5033,0;5.2154,.0028,0;4.971,4.6419,0;4.3422,-1.5068,0;4.9823,2.6367,0;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;5.8436,4.1429,0;2.6012,.5067,0;8.4452,3.6612,0;5.8537,3.1378,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7061,4.649,0;6.0813,-1.5062,0;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;3.6745,4.384,0;.8677,-2.0033,0;5.6486,.2525,0;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;
Duplicates	CHEMBL107072_p0_t0;CHEMBL1204328_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107072_p0_t0.sdf