CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105972_p0_t0 (6246)

Formula C₂₃H₂₃N₇O₅S

MW 509.54

InChIKey YBBAGXOODZWPPN-NZJFDZRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.35

logP 6.1055

PSA 202.76

MR 139.51

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.41927

PM7_Total_Energy_ev -6086.93618

PM7_Electronic_Energy_ev -54282.51751

PM7_Dipole_Debye 4.12579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev -2.187

PM7_COSMO_Area_square_ang 485.56

PM7_COSMO_Volue_cubic_ang 558.59

PM7_Electron_Affinity_ev 2.187

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 6.168

PM7_Global_Hardness_ev 3.084

PM7_Global_Softness_ev 0.324254215304799

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -0.771

PM7_Electrophilicity_ev 4.5044489299610895

OPENEYE_Name 2-[2-[[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]guanidine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCN=C(N)N

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O)NS(=O)(=O)CCN=C(N)N

InChI 1/C23H23N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,29H,10-11H2,1H3,(H,27,28)(H4,24,25,26)/f/h28H,24-25H2

InChI_3D 1S/C23H24N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,29H,10-11H2,1H3,(H,27,28)(H,31,32)(H4,24,25,26)

AuxInfo 1/1/N:21,1,2,3,5,6,8,4,7,22,23,10,9,15,18,11,12,13,16,14,19,17,20,26,27,25,24,28,29,30,31,32,33,34,35,36/E:(24,25)(31,32)(33,34)/F:m/E:m/CRV:30.5,36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;;s22;s13d14;d20s22;s20;s20;s16s17;s15;s18;s30;d30;;;s19s21;s23s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s26;s26;s27;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;7.5887,9.1322,0;2.372,4.1414,0;6.7201,7.6337,0;6.7184,6.6337,0;2.6038,-1.5046,0;6.7218,8.6337,0;7.5905,10.1322,0;8.4539,8.6307,0;2.5965,2.2567,0;6.7149,4.6337,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;7.7166,5.632,0;5.7167,5.6354,0;3.2382,4.6411,0;6.7167,5.6337,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.2201,7.6346,0;7.2201,7.6328,0;7.2184,6.6328,0;6.2184,6.6346,0;7.1579,10.383,0;8.0239,10.3815,0;8.8873,8.88,0;8.453,8.1307,0;2.1628,2.5055,0;7.1475,4.383,0;

Duplicates CHEMBL105972_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t0.sdf

Formula	C₂₃H₂₃N₇O₅S
MW	509.54
InChIKey	YBBAGXOODZWPPN-NZJFDZRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.35
logP	6.1055
PSA	202.76
MR	139.51
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.41927
PM7_Total_Energy_ev	-6086.93618
PM7_Electronic_Energy_ev	-54282.51751
PM7_Dipole_Debye	4.12579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	-2.187
PM7_COSMO_Area_square_ang	485.56
PM7_COSMO_Volue_cubic_ang	558.59
PM7_Electron_Affinity_ev	2.187
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	6.168
PM7_Global_Hardness_ev	3.084
PM7_Global_Softness_ev	0.324254215304799
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-0.771
PM7_Electrophilicity_ev	4.5044489299610895
OPENEYE_Name	2-[2-[[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCN=C(N)N
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O)NS(=O)(=O)CCN=C(N)N
InChI	1/C23H23N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,29H,10-11H2,1H3,(H,27,28)(H4,24,25,26)/f/h28H,24-25H2
InChI_3D	1S/C23H24N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,29H,10-11H2,1H3,(H,27,28)(H,31,32)(H4,24,25,26)
AuxInfo	1/1/N:21,1,2,3,5,6,8,4,7,22,23,10,9,15,18,11,12,13,16,14,19,17,20,26,27,25,24,28,29,30,31,32,33,34,35,36/E:(24,25)(31,32)(33,34)/F:m/E:m/CRV:30.5,36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;;s22;s13d14;d20s22;s20;s20;s16s17;s15;s18;s30;d30;;;s19s21;s23s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s26;s26;s27;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;7.5887,9.1322,0;2.372,4.1414,0;6.7201,7.6337,0;6.7184,6.6337,0;2.6038,-1.5046,0;6.7218,8.6337,0;7.5905,10.1322,0;8.4539,8.6307,0;2.5965,2.2567,0;6.7149,4.6337,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;7.7166,5.632,0;5.7167,5.6354,0;3.2382,4.6411,0;6.7167,5.6337,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.2201,7.6346,0;7.2201,7.6328,0;7.2184,6.6328,0;6.2184,6.6346,0;7.1579,10.383,0;8.0239,10.3815,0;8.8873,8.88,0;8.453,8.1307,0;2.1628,2.5055,0;7.1475,4.383,0;
Duplicates	CHEMBL105972_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t0.sdf