CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107534_p0_t0 (8051)

Formula C₂₄H₂₄N₆O₅S

MW 508.55

InChIKey WHUJONFNCOYTKG-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.46

logP 5.9791

PSA 184.25

MR 139.241

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.14463

PM7_Total_Energy_ev -6038.13894

PM7_Electronic_Energy_ev -55531.22887

PM7_Dipole_Debye 3.91838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -2.279

PM7_COSMO_Area_square_ang 462.58

PM7_COSMO_Volue_cubic_ang 577.79

PM7_Electron_Affinity_ev 2.279

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 6.341

PM7_Global_Hardness_ev 3.1705

PM7_Global_Softness_ev 0.31540766440624507

PM7_Chemical_Potential_ev -5.4495

PM7_Electronigativity_ev 5.4495

PM7_Back_Donation_Energy_ev -0.792625

PM7_Electrophilicity_ev 4.683338629553698

OPENEYE_Name 3-amino-~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]propanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)CCN

Canonical_SMILES NCCC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H24N6O5S/c25-12-11-23(31)26-13-14-36(34,35)29-17-7-5-16(6-8-17)27-24-19-3-1-2-4-21(19)28-22-15-18(30(32)33)9-10-20(22)24/h1-10,15,29H,11-14,25H2,(H,26,31)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H25N6O5S/c25-12-11-23(31)26-13-14-36(34,35)29-17-7-5-16(6-8-17)27-24-19-3-1-2-4-21(19)28-22-15-18(30(32)33)9-10-20(22)24/h1-10,15,29H,11-14,25H2,(H,26,31)(H,27,28)(H,32,33)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,21,22,23,24,11,16,17,19,12,13,14,15,20,18,26,29,27,25,28,30,32,31,33,34,35,36/E:(5,6)(7,8)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;;s23;s14d15;s22;s16s18;s17;s20s23;s19;s30;d20;d30;;;s24s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;10.8334,2.0339,0;11.7008,1.5362,0;12.5681,1.0385,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.9687,1.5316,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;11.4519,1.1025,0;11.9496,1.9699,0;12.3193,.6049,0;12.817,1.4722,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;

Duplicates CHEMBL107534_p0_t0;CHEMBL3273962_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107534_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107534_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107534_p0_t0.sdf

Formula	C₂₄H₂₄N₆O₅S
MW	508.55
InChIKey	WHUJONFNCOYTKG-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.46
logP	5.9791
PSA	184.25
MR	139.241
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.14463
PM7_Total_Energy_ev	-6038.13894
PM7_Electronic_Energy_ev	-55531.22887
PM7_Dipole_Debye	3.91838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-2.279
PM7_COSMO_Area_square_ang	462.58
PM7_COSMO_Volue_cubic_ang	577.79
PM7_Electron_Affinity_ev	2.279
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	6.341
PM7_Global_Hardness_ev	3.1705
PM7_Global_Softness_ev	0.31540766440624507
PM7_Chemical_Potential_ev	-5.4495
PM7_Electronigativity_ev	5.4495
PM7_Back_Donation_Energy_ev	-0.792625
PM7_Electrophilicity_ev	4.683338629553698
OPENEYE_Name	3-amino-~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]propanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)CCN
Canonical_SMILES	NCCC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H24N6O5S/c25-12-11-23(31)26-13-14-36(34,35)29-17-7-5-16(6-8-17)27-24-19-3-1-2-4-21(19)28-22-15-18(30(32)33)9-10-20(22)24/h1-10,15,29H,11-14,25H2,(H,26,31)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H25N6O5S/c25-12-11-23(31)26-13-14-36(34,35)29-17-7-5-16(6-8-17)27-24-19-3-1-2-4-21(19)28-22-15-18(30(32)33)9-10-20(22)24/h1-10,15,29H,11-14,25H2,(H,26,31)(H,27,28)(H,32,33)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,21,22,23,24,11,16,17,19,12,13,14,15,20,18,26,29,27,25,28,30,32,31,33,34,35,36/E:(5,6)(7,8)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;;s23;s14d15;s22;s16s18;s17;s20s23;s19;s30;d20;d30;;;s24s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;10.8334,2.0339,0;11.7008,1.5362,0;12.5681,1.0385,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.9687,1.5316,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;11.4519,1.1025,0;11.9496,1.9699,0;12.3193,.6049,0;12.817,1.4722,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;
Duplicates	CHEMBL107534_p0_t0;CHEMBL3273962_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107534_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107534_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107534_p0_t0.sdf