CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197259 (2540120)

Formula C₂₂H₂₃N₅O₄S₂

MW 485.57

InChIKey FMPUVQISHJVXTC-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.6904

PSA 157.98

MR 130.322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.3199

PM7_Total_Energy_ev -5477.97848

PM7_Electronic_Energy_ev -47158.12874

PM7_Dipole_Debye 8.1531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 464.24

PM7_COSMO_Volue_cubic_ang 534.7

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.453671320442692

OPENEYE_Name ~{N}-(4-methylpyrimidin-2-yl)-2-[[4-(1-piperidylsulfonyl)benzoyl]amino]thiophene-3-carboxamide

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)Nc3nccc(n3)C)S(=O)(=O)N4CCCCC4

Canonical_SMILES Cc1ccnc(n1)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1

InChI 1/C22H23N5O4S2/c1-15-9-11-23-22(24-15)26-20(29)18-10-14-32-21(18)25-19(28)16-5-7-17(8-6-16)33(30,31)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13H2,1H3,(H,25,28)(H,23,24,26,29)/f/h25-26H

InChI_3D 1S/C22H23N5O4S2/c1-15-9-11-23-22(24-15)26-20(29)18-10-14-32-21(18)25-19(28)16-5-7-17(8-6-16)33(30,31)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13H2,1H3,(H,25,28)(H,23,24,26,29)

AuxInfo 1/1/N:22,17,18,19,1,2,3,4,5,6,7,20,21,8,12,9,11,10,15,16,13,14,23,24,26,27,25,28,29,30,31,32,33/E:(3,4)(5,6)(7,8)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s1d2;s6;s3d4;s5;d10;;s9;s10;;s17;s17;s18;s19;s12;s7d14;d12s14;s20s21;s13s15;s14s16;d15;d16;;;s8s13;s11s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s27;/rC:6.6968,.0102,0;4.9987,-.3452,0;6.9028,-.9736,0;5.2046,-1.3291,0;;3.579,3.9959,0;0,1.0051,0;4.558,4.1996,0;5.7458,.3194,0;3.4726,3.0001,0;6.1577,-1.6483,0;.8674,-.4976,0;4.3859,2.589,0;1.7348,1.0051,0;5.5409,1.2982,0;2.6052,2.5026,0;6.9794,-5.5736,0;6.0284,-5.2644,0;7.7266,-4.9089,0;5.8224,-4.2805,0;7.5206,-3.9251,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;6.5675,-3.6059,0;4.5908,1.6102,0;2.6023,1.5026,0;6.2861,1.9651,0;1.7406,3.0051,0;7.3414,-2.4222,0;5.3838,-2.832,0;5.0597,3.3341,0;6.3626,-2.6271,0;7.069,.3442,0;4.5238,-.1886,0;7.3783,-1.1282,0;4.831,-1.6614,0;-.4327,-.2506,0;3.2084,4.3316,0;-.4337,1.2538,0;4.7619,4.6561,0;7.3722,-5.883,0;6.7438,-6.0146,0;5.9582,-5.7595,0;5.5287,-5.2808,0;8.1909,-4.7235,0;7.9894,-5.3343,0;5.3586,-4.4673,0;5.5571,-3.8567,0;7.5937,-3.4304,0;8.0204,-3.9101,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.2182,1.2768,0;3.0346,1.2513,0;

Duplicates CHEMBL5197259

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197259.sdf

Formula	C₂₂H₂₃N₅O₄S₂
MW	485.57
InChIKey	FMPUVQISHJVXTC-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.6904
PSA	157.98
MR	130.322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.3199
PM7_Total_Energy_ev	-5477.97848
PM7_Electronic_Energy_ev	-47158.12874
PM7_Dipole_Debye	8.1531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	464.24
PM7_COSMO_Volue_cubic_ang	534.7
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.453671320442692
OPENEYE_Name	~{N}-(4-methylpyrimidin-2-yl)-2-[[4-(1-piperidylsulfonyl)benzoyl]amino]thiophene-3-carboxamide
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)Nc3nccc(n3)C)S(=O)(=O)N4CCCCC4
Canonical_SMILES	Cc1ccnc(n1)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
InChI	1/C22H23N5O4S2/c1-15-9-11-23-22(24-15)26-20(29)18-10-14-32-21(18)25-19(28)16-5-7-17(8-6-16)33(30,31)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13H2,1H3,(H,25,28)(H,23,24,26,29)/f/h25-26H
InChI_3D	1S/C22H23N5O4S2/c1-15-9-11-23-22(24-15)26-20(29)18-10-14-32-21(18)25-19(28)16-5-7-17(8-6-16)33(30,31)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13H2,1H3,(H,25,28)(H,23,24,26,29)
AuxInfo	1/1/N:22,17,18,19,1,2,3,4,5,6,7,20,21,8,12,9,11,10,15,16,13,14,23,24,26,27,25,28,29,30,31,32,33/E:(3,4)(5,6)(7,8)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s1d2;s6;s3d4;s5;d10;;s9;s10;;s17;s17;s18;s19;s12;s7d14;d12s14;s20s21;s13s15;s14s16;d15;d16;;;s8s13;s11s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s27;/rC:6.6968,.0102,0;4.9987,-.3452,0;6.9028,-.9736,0;5.2046,-1.3291,0;;3.579,3.9959,0;0,1.0051,0;4.558,4.1996,0;5.7458,.3194,0;3.4726,3.0001,0;6.1577,-1.6483,0;.8674,-.4976,0;4.3859,2.589,0;1.7348,1.0051,0;5.5409,1.2982,0;2.6052,2.5026,0;6.9794,-5.5736,0;6.0284,-5.2644,0;7.7266,-4.9089,0;5.8224,-4.2805,0;7.5206,-3.9251,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;6.5675,-3.6059,0;4.5908,1.6102,0;2.6023,1.5026,0;6.2861,1.9651,0;1.7406,3.0051,0;7.3414,-2.4222,0;5.3838,-2.832,0;5.0597,3.3341,0;6.3626,-2.6271,0;7.069,.3442,0;4.5238,-.1886,0;7.3783,-1.1282,0;4.831,-1.6614,0;-.4327,-.2506,0;3.2084,4.3316,0;-.4337,1.2538,0;4.7619,4.6561,0;7.3722,-5.883,0;6.7438,-6.0146,0;5.9582,-5.7595,0;5.5287,-5.2808,0;8.1909,-4.7235,0;7.9894,-5.3343,0;5.3586,-4.4673,0;5.5571,-3.8567,0;7.5937,-3.4304,0;8.0204,-3.9101,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.2182,1.2768,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197259.sdf