CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190491_p7 (2532723)

Formula C₂₄H₂₈N₃O₂S

MW 422.56

InChIKey FGRISWDEGDVXOW-WWPMNQFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 3.819

PSA 90.88

MR 124.364

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.7426

PM7_Total_Energy_ev -4645.48315

PM7_Electronic_Energy_ev -41810.9723

PM7_Dipole_Debye 16.36248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 438.3

PM7_COSMO_Volue_cubic_ang 519.92

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -7.091

PM7_Electronigativity_ev 7.091

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 7.12213611898017

OPENEYE_Name diethyl-[[2-[[[3-(2-thienylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)C(=O)Nc3cccs3)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)C(=O)Nc1cccs1)CC

InChI 1/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1/fC24H28N3O2S/h25-27H/q+1

InChI_3D 1S/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1

AuxInfo 1/1/N:19,20,23,24,1,2,3,4,7,8,6,5,9,11,10,21,22,13,12,14,15,16,18,17,26,25,27,29,28,30/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2;s4;;d4;s5d10;d6s10;d7;d8s14;d9;s12;s13;;;s14;s15;s19;s20;s16s17;s18s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:9.3752,-2.8206,0;10.328,-2.5171,0;5.1194,2.1864,0;;4.1692,1.8746,0;5.8664,1.5138,0;8.632,-2.1514,0;10.5399,-1.5344,0;1.0015,0,0;4.7055,.2244,0;-.3065,.9518,0;3.9585,.897,0;5.6633,.5294,0;8.8439,-1.1688,0;9.7989,-.8553,0;1.3133,.9518,0;3.007,.5893,0;6.4065,-.1397,0;12.1754,.6783,0;10.6419,3.0548,0;8.1007,-.4997,0;10.0096,.1222,0;11.1979,.889,0;10.4311,2.0773,0;2.2648,1.2595,0;7.3575,.1694,0;10.2204,1.0998,0;2.7977,-.3885,0;6.1986,-1.1178,0;.5008,1.5426,0;9.2698,-3.3093,0;10.6982,-2.8532,0;5.2226,2.6756,0;-.2944,-.4041,0;3.7976,2.2091,0;6.3415,1.6698,0;8.1563,-2.3052,0;11.0163,-1.3827,0;1.2949,-.4049,0;4.6002,-.2643,0;-.7821,1.1061,0;12.0701,.1895,0;12.2808,1.167,0;12.6642,.5729,0;11.1306,2.9495,0;10.1531,3.1602,0;10.7472,3.5436,0;7.7661,-.8713,0;8.4352,-.1281,0;10.4984,.0168,0;9.5208,.2276,0;11.3033,1.3778,0;11.0925,.4002,0;9.9423,2.1827,0;10.9199,1.9719,0;2.3694,1.7484,0;7.4614,.6585,0;9.7316,1.2051,0;

Duplicates CHEMBL5190491_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p7.sdf

Formula	C₂₄H₂₈N₃O₂S
MW	422.56
InChIKey	FGRISWDEGDVXOW-WWPMNQFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	3.819
PSA	90.88
MR	124.364
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.7426
PM7_Total_Energy_ev	-4645.48315
PM7_Electronic_Energy_ev	-41810.9723
PM7_Dipole_Debye	16.36248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	438.3
PM7_COSMO_Volue_cubic_ang	519.92
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-7.091
PM7_Electronigativity_ev	7.091
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	7.12213611898017
OPENEYE_Name	diethyl-[[2-[[[3-(2-thienylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)C(=O)Nc3cccs3)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)C(=O)Nc1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1/fC24H28N3O2S/h25-27H/q+1
InChI_3D	1S/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1
AuxInfo	1/1/N:19,20,23,24,1,2,3,4,7,8,6,5,9,11,10,21,22,13,12,14,15,16,18,17,26,25,27,29,28,30/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2;s4;;d4;s5d10;d6s10;d7;d8s14;d9;s12;s13;;;s14;s15;s19;s20;s16s17;s18s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:9.3752,-2.8206,0;10.328,-2.5171,0;5.1194,2.1864,0;;4.1692,1.8746,0;5.8664,1.5138,0;8.632,-2.1514,0;10.5399,-1.5344,0;1.0015,0,0;4.7055,.2244,0;-.3065,.9518,0;3.9585,.897,0;5.6633,.5294,0;8.8439,-1.1688,0;9.7989,-.8553,0;1.3133,.9518,0;3.007,.5893,0;6.4065,-.1397,0;12.1754,.6783,0;10.6419,3.0548,0;8.1007,-.4997,0;10.0096,.1222,0;11.1979,.889,0;10.4311,2.0773,0;2.2648,1.2595,0;7.3575,.1694,0;10.2204,1.0998,0;2.7977,-.3885,0;6.1986,-1.1178,0;.5008,1.5426,0;9.2698,-3.3093,0;10.6982,-2.8532,0;5.2226,2.6756,0;-.2944,-.4041,0;3.7976,2.2091,0;6.3415,1.6698,0;8.1563,-2.3052,0;11.0163,-1.3827,0;1.2949,-.4049,0;4.6002,-.2643,0;-.7821,1.1061,0;12.0701,.1895,0;12.2808,1.167,0;12.6642,.5729,0;11.1306,2.9495,0;10.1531,3.1602,0;10.7472,3.5436,0;7.7661,-.8713,0;8.4352,-.1281,0;10.4984,.0168,0;9.5208,.2276,0;11.3033,1.3778,0;11.0925,.4002,0;9.9423,2.1827,0;10.9199,1.9719,0;2.3694,1.7484,0;7.4614,.6585,0;9.7316,1.2051,0;
Duplicates	CHEMBL5190491_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p7.sdf