CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185740_p7 (2527540)

Formula C₂₄H₂₈N₃O₂S

MW 422.56

InChIKey RAYWEWGGWSDWQY-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 4.47

logP 3.819

PSA 90.88

MR 124.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.16201

PM7_Total_Energy_ev -4645.93828

PM7_Electronic_Energy_ev -43503.21969

PM7_Dipole_Debye 9.26293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 408.79

PM7_COSMO_Volue_cubic_ang 532.97

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -7.7035

PM7_Electronigativity_ev 7.7035

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 7.552998886343388

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

SMILES c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3cccc(c3)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1cccc(c1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

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

AuxInfo 1/1/N:19,20,23,24,2,1,3,5,6,4,7,8,11,10,9,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;s1;s3;;;d3;s4d9;s5d10;d6s10;d7s9;d8;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;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:5.132,2.1851,0;7.3487,8.3592,0;;5.3384,3.1636,0;7.1337,7.3826,0;6.6046,9.0351,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;5.4381,7.7507,0;-.3065,.9518,0;4.5982,3.8359,0;6.1822,7.0749,0;5.6455,8.7342,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;2.8203,8.5983,0;5.5096,11.5594,0;5.9715,6.0973,0;4.9052,9.4065,0;3.4927,9.3386,0;4.8373,10.8191,0;2.4741,2.2373,0;5.7608,5.1198,0;4.165,10.0789,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;5.5036,1.8506,0;7.8251,8.511,0;-.2944,-.4041,0;5.8142,3.3174,0;7.5038,7.0464,0;6.7121,9.5234,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;4.9623,7.5968,0;-.7821,1.1061,0;3.1905,8.2622,0;2.4502,8.9345,0;2.4842,8.2282,0;5.1395,11.8955,0;5.8798,11.2232,0;5.8458,11.9295,0;5.4827,6.2027,0;6.4603,5.992,0;5.2414,9.7767,0;4.5691,9.0364,0;3.1225,9.6748,0;3.8628,9.0024,0;5.2074,10.483,0;4.4672,11.1553,0;2.103,2.5724,0;6.1314,4.7842,0;3.7948,10.415,0;

Duplicates CHEMBL5185740_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p7.sdf

Formula	C₂₄H₂₈N₃O₂S
MW	422.56
InChIKey	RAYWEWGGWSDWQY-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	4.47
logP	3.819
PSA	90.88
MR	124.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.16201
PM7_Total_Energy_ev	-4645.93828
PM7_Electronic_Energy_ev	-43503.21969
PM7_Dipole_Debye	9.26293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	408.79
PM7_COSMO_Volue_cubic_ang	532.97
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-7.7035
PM7_Electronigativity_ev	7.7035
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	7.552998886343388
OPENEYE_Name	diethyl-[[3-[[[3-(thiophene-2-carbonylamino)benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3cccc(c3)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1cccc(c1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-19-9-5-8-18(14-19)16-25-23(28)20-10-6-11-21(15-20)26-24(29)22-12-7-13-30-22/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)17-19-9-5-8-18(14-19)16-25-23(28)20-10-6-11-21(15-20)26-24(29)22-12-7-13-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1
AuxInfo	1/1/N:19,20,23,24,2,1,3,5,6,4,7,8,11,10,9,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;s1;s3;;;d3;s4d9;s5d10;d6s10;d7s9;d8;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;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:5.132,2.1851,0;7.3487,8.3592,0;;5.3384,3.1636,0;7.1337,7.3826,0;6.6046,9.0351,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;5.4381,7.7507,0;-.3065,.9518,0;4.5982,3.8359,0;6.1822,7.0749,0;5.6455,8.7342,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;2.8203,8.5983,0;5.5096,11.5594,0;5.9715,6.0973,0;4.9052,9.4065,0;3.4927,9.3386,0;4.8373,10.8191,0;2.4741,2.2373,0;5.7608,5.1198,0;4.165,10.0789,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;5.5036,1.8506,0;7.8251,8.511,0;-.2944,-.4041,0;5.8142,3.3174,0;7.5038,7.0464,0;6.7121,9.5234,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;4.9623,7.5968,0;-.7821,1.1061,0;3.1905,8.2622,0;2.4502,8.9345,0;2.4842,8.2282,0;5.1395,11.8955,0;5.8798,11.2232,0;5.8458,11.9295,0;5.4827,6.2027,0;6.4603,5.992,0;5.2414,9.7767,0;4.5691,9.0364,0;3.1225,9.6748,0;3.8628,9.0024,0;5.2074,10.483,0;4.4672,11.1553,0;2.103,2.5724,0;6.1314,4.7842,0;3.7948,10.415,0;
Duplicates	CHEMBL5185740_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p7.sdf