CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106703 (7096)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey JZQUOTUNONYSOX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 5.5784

PSA 99.78

MR 129.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.73418

PM7_Total_Energy_ev -5078.05443

PM7_Electronic_Energy_ev -43961.35043

PM7_Dipole_Debye 4.09151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -1.679

PM7_COSMO_Area_square_ang 449.56

PM7_COSMO_Volue_cubic_ang 523.93

PM7_Electron_Affinity_ev 1.679

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 3.7491008838768667

OPENEYE_Name 3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]-~{N},~{N}-dimethyl-propanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H24N4O3S/c1-28(2)23(29)15-16-32(30,31)27-18-13-11-17(12-14-18)25-24-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H24N4O3S/c1-28(2)23(29)15-16-32(30,31)27-18-13-11-17(12-14-18)25-24-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,17,18,13,14,15,16,20,19,26,25,27,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s23;s15d16;s17s19;s18;s20s21s22;d20;;;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;2.6012,.5067,0;10.1842,1.9072,0;9.3222,.4049,0;11.0542,.4095,0;9.3169,2.4049,0;8.4495,2.9025,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7148,3.8979,0;10.1869,.9072,0;11.0489,2.4095,0;8.0798,4.2676,0;7.0845,2.5329,0;7.5821,3.4002,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;9.071,.8372,0;9.5734,-.0275,0;8.8899,.1537,0;10.8054,-.0242,0;11.3031,.8432,0;11.4879,.1606,0;9.5657,2.8385,0;9.068,1.9712,0;8.6983,3.3362,0;8.2007,2.4689,0;2.1648,1.7555,0;6.7134,4.3979,0;

Duplicates CHEMBL106703;CHEMBL3277428_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106703.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	JZQUOTUNONYSOX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	5.5784
PSA	99.78
MR	129.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.73418
PM7_Total_Energy_ev	-5078.05443
PM7_Electronic_Energy_ev	-43961.35043
PM7_Dipole_Debye	4.09151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-1.679
PM7_COSMO_Area_square_ang	449.56
PM7_COSMO_Volue_cubic_ang	523.93
PM7_Electron_Affinity_ev	1.679
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	3.7491008838768667
OPENEYE_Name	3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]-~{N},~{N}-dimethyl-propanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H24N4O3S/c1-28(2)23(29)15-16-32(30,31)27-18-13-11-17(12-14-18)25-24-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H24N4O3S/c1-28(2)23(29)15-16-32(30,31)27-18-13-11-17(12-14-18)25-24-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,17,18,13,14,15,16,20,19,26,25,27,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s23;s15d16;s17s19;s18;s20s21s22;d20;;;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;2.6012,.5067,0;10.1842,1.9072,0;9.3222,.4049,0;11.0542,.4095,0;9.3169,2.4049,0;8.4495,2.9025,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7148,3.8979,0;10.1869,.9072,0;11.0489,2.4095,0;8.0798,4.2676,0;7.0845,2.5329,0;7.5821,3.4002,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;9.071,.8372,0;9.5734,-.0275,0;8.8899,.1537,0;10.8054,-.0242,0;11.3031,.8432,0;11.4879,.1606,0;9.5657,2.8385,0;9.068,1.9712,0;8.6983,3.3362,0;8.2007,2.4689,0;2.1648,1.7555,0;6.7134,4.3979,0;
Duplicates	CHEMBL106703;CHEMBL3277428_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106703.sdf