CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106452_s0_p0_t1 (6799)

Formula C₂₄H₂₅N₆O₅S

MW 509.56

InChIKey KJVDHAKLGZSUOP-UNBWTVMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.18

logP 4.669

PSA 182.03

MR 142.079

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.48419

PM7_Total_Energy_ev -6045.45069

PM7_Electronic_Energy_ev -56697.43151

PM7_Dipole_Debye 15.58917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev -4.344

PM7_COSMO_Area_square_ang 458.19

PM7_COSMO_Volue_cubic_ang 582.78

PM7_Electron_Affinity_ev 4.344

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 6.191

PM7_Global_Hardness_ev 3.0955

PM7_Global_Softness_ev 0.32304958811177514

PM7_Chemical_Potential_ev -7.4395

PM7_Electronigativity_ev 7.4395

PM7_Back_Donation_Energy_ev -0.773875

PM7_Electrophilicity_ev 8.939777136165402

OPENEYE_Name [(1~{S})-1-methyl-2-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethylamino]-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C(C)[NH3+]

Canonical_SMILES O=C([C@@H]([NH3+])C)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C24H24N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)/p+1/fC24H25N6O5S/h25-27H/q+1

InChI_3D 1S/C24H24N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)/p+1/t15-/m0/s1

AuxInfo 1/1/N:21,1,2,3,5,7,8,9,10,6,4,22,23,11,24,16,17,18,12,13,14,15,19,20,30,28,26,25,27,29,31,32,33,34,35,36/E:(6,7)(8,9)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s22;s20s21;s14d15;s16s19;s17;s20s22;s18;s24;d20;d29;d29;;;s23s27d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s30;s30;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;10.8334,2.0339,0;11.2031,.6689,0;9.9634,3.5316,0;9.096,4.0293,0;11.7008,1.5362,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;12.1984,2.4036,0;9.9687,1.5316,0;6.9478,-1.0071,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;10.7694,.9177,0;11.6368,.42,0;10.9542,.2352,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;12.1344,1.2874,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;12.6321,2.1547,0;11.7648,2.6524,0;12.4473,2.8373,0;

Duplicates CHEMBL106452_s0_p0_t1;CHEMBL106452_s0_p7_t0;CHEMBL106452_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t1.sdf

Formula	C₂₄H₂₅N₆O₅S
MW	509.56
InChIKey	KJVDHAKLGZSUOP-UNBWTVMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.18
logP	4.669
PSA	182.03
MR	142.079
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.48419
PM7_Total_Energy_ev	-6045.45069
PM7_Electronic_Energy_ev	-56697.43151
PM7_Dipole_Debye	15.58917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	-4.344
PM7_COSMO_Area_square_ang	458.19
PM7_COSMO_Volue_cubic_ang	582.78
PM7_Electron_Affinity_ev	4.344
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	6.191
PM7_Global_Hardness_ev	3.0955
PM7_Global_Softness_ev	0.32304958811177514
PM7_Chemical_Potential_ev	-7.4395
PM7_Electronigativity_ev	7.4395
PM7_Back_Donation_Energy_ev	-0.773875
PM7_Electrophilicity_ev	8.939777136165402
OPENEYE_Name	[(1~{S})-1-methyl-2-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethylamino]-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C(C)[NH3+]
Canonical_SMILES	O=C([C@@H]([NH3+])C)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C24H24N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)/p+1/fC24H25N6O5S/h25-27H/q+1
InChI_3D	1S/C24H24N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)/p+1/t15-/m0/s1
AuxInfo	1/1/N:21,1,2,3,5,7,8,9,10,6,4,22,23,11,24,16,17,18,12,13,14,15,19,20,30,28,26,25,27,29,31,32,33,34,35,36/E:(6,7)(8,9)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s22;s20s21;s14d15;s16s19;s17;s20s22;s18;s24;d20;d29;d29;;;s23s27d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s30;s30;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;10.8334,2.0339,0;11.2031,.6689,0;9.9634,3.5316,0;9.096,4.0293,0;11.7008,1.5362,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;12.1984,2.4036,0;9.9687,1.5316,0;6.9478,-1.0071,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;10.7694,.9177,0;11.6368,.42,0;10.9542,.2352,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;12.1344,1.2874,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;12.6321,2.1547,0;11.7648,2.6524,0;12.4473,2.8373,0;
Duplicates	CHEMBL106452_s0_p0_t1;CHEMBL106452_s0_p7_t0;CHEMBL106452_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t1.sdf