CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107319_p0 (7799)

Formula C₂₃H₂₄N₄O₂S

MW 420.53

InChIKey SKTFRVLCRBGTCJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 6.5393

PSA 105.49

MR 124.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.59189

PM7_Total_Energy_ev -4659.72923

PM7_Electronic_Energy_ev -39593.72179

PM7_Dipole_Debye 4.75745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -1.766

PM7_COSMO_Area_square_ang 431.18

PM7_COSMO_Volue_cubic_ang 497.44

PM7_Electron_Affinity_ev 1.766

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 3.8803553555080867

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-4-amino-butane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCCN

Canonical_SMILES NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H24N4O2S/c24-15-5-6-16-30(28,29)27-18-13-11-17(12-14-18)25-23-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)23/h1-4,7-14,27H,5-6,15-16,24H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H24N4O2S/c24-15-5-6-16-30(28,29)27-18-13-11-17(12-14-18)25-23-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)23/h1-4,7-14,27H,5-6,15-16,24H2,(H,25,26)

AuxInfo 1/1/N:1,2,3,4,20,21,5,6,7,8,9,10,11,12,22,23,17,18,13,14,15,16,19,25,26,24,27,28,29,30/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s20;s21;s15d16;s22;s17s19;s18;;;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5654,2.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5668,1.5385,0;12.9978,2.2897,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107319_p0;CHEMBL3273941_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p0.sdf

Formula	C₂₃H₂₄N₄O₂S
MW	420.53
InChIKey	SKTFRVLCRBGTCJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	6.5393
PSA	105.49
MR	124.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.59189
PM7_Total_Energy_ev	-4659.72923
PM7_Electronic_Energy_ev	-39593.72179
PM7_Dipole_Debye	4.75745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-1.766
PM7_COSMO_Area_square_ang	431.18
PM7_COSMO_Volue_cubic_ang	497.44
PM7_Electron_Affinity_ev	1.766
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	3.8803553555080867
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-4-amino-butane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCCN
Canonical_SMILES	NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H24N4O2S/c24-15-5-6-16-30(28,29)27-18-13-11-17(12-14-18)25-23-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)23/h1-4,7-14,27H,5-6,15-16,24H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H24N4O2S/c24-15-5-6-16-30(28,29)27-18-13-11-17(12-14-18)25-23-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)23/h1-4,7-14,27H,5-6,15-16,24H2,(H,25,26)
AuxInfo	1/1/N:1,2,3,4,20,21,5,6,7,8,9,10,11,12,22,23,17,18,13,14,15,16,19,25,26,24,27,28,29,30/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s20;s21;s15d16;s22;s17s19;s18;;;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5654,2.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5668,1.5385,0;12.9978,2.2897,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107319_p0;CHEMBL3273941_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p0.sdf