CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107319_p7 (7800)

Formula C₂₃H₂₅N₄O₂S

MW 421.54

InChIKey SKTFRVLCRBGTCJ-MFRVVWKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 5.1222

PSA 107.11

MR 125.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.58269

PM7_Total_Energy_ev -4666.47584

PM7_Electronic_Energy_ev -39657.5655

PM7_Dipole_Debye 35.42191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 437.03

PM7_COSMO_Volue_cubic_ang 496.14

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 5.61

PM7_Global_Hardness_ev 2.805

PM7_Global_Softness_ev 0.35650623885918004

PM7_Chemical_Potential_ev -6.961

PM7_Electronigativity_ev 6.961

PM7_Back_Donation_Energy_ev -0.70125

PM7_Electrophilicity_ev 8.637347771836007

OPENEYE_Name 4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]butylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCCS(=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)/p+1/fC23H25N4O2S/h24-25H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;10.8327,2.2839,0;9.9654,2.7816,0;11.7001,1.7862,0;9.098,3.2793,0;2.6038,-1.5046,0;12.5674,1.2885,0;2.5985,1.5067,0;7.3633,4.2746,0;8.7283,4.6443,0;7.733,2.9096,0;8.2307,3.777,0;-.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;10.5839,1.8502,0;11.0816,2.7176,0;10.2142,3.2153,0;9.7165,2.3479,0;11.4512,1.3525,0;11.9489,2.2199,0;9.3469,3.7129,0;8.8492,2.8456,0;12.3186,.8549,0;12.8163,1.7222,0;2.1648,1.7555,0;7.362,4.7746,0;13.0011,1.0397,0;

Duplicates CHEMBL107319_p7;CHEMBL3273941_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p7.sdf

Formula	C₂₃H₂₅N₄O₂S
MW	421.54
InChIKey	SKTFRVLCRBGTCJ-MFRVVWKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	5.1222
PSA	107.11
MR	125.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.58269
PM7_Total_Energy_ev	-4666.47584
PM7_Electronic_Energy_ev	-39657.5655
PM7_Dipole_Debye	35.42191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	437.03
PM7_COSMO_Volue_cubic_ang	496.14
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	5.61
PM7_Global_Hardness_ev	2.805
PM7_Global_Softness_ev	0.35650623885918004
PM7_Chemical_Potential_ev	-6.961
PM7_Electronigativity_ev	6.961
PM7_Back_Donation_Energy_ev	-0.70125
PM7_Electrophilicity_ev	8.637347771836007
OPENEYE_Name	4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]butylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCS(=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)/p+1/fC23H25N4O2S/h24-25H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;10.8327,2.2839,0;9.9654,2.7816,0;11.7001,1.7862,0;9.098,3.2793,0;2.6038,-1.5046,0;12.5674,1.2885,0;2.5985,1.5067,0;7.3633,4.2746,0;8.7283,4.6443,0;7.733,2.9096,0;8.2307,3.777,0;-.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;10.5839,1.8502,0;11.0816,2.7176,0;10.2142,3.2153,0;9.7165,2.3479,0;11.4512,1.3525,0;11.9489,2.2199,0;9.3469,3.7129,0;8.8492,2.8456,0;12.3186,.8549,0;12.8163,1.7222,0;2.1648,1.7555,0;7.362,4.7746,0;13.0011,1.0397,0;
Duplicates	CHEMBL107319_p7;CHEMBL3273941_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107319_p7.sdf