CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193448 (2535945)

Formula C₂₁H₂₁N₅O₅S₂

MW 487.55

InChIKey WFIYCVUPCIOVSL-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 3.5367

PSA 167.21

MR 126.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.59625

PM7_Total_Energy_ev -5622.8886

PM7_Electronic_Energy_ev -47371.80657

PM7_Dipole_Debye 6.75951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 457.86

PM7_COSMO_Volue_cubic_ang 527.43

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.506496391620897

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

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)Nc3nccc(n3)C)S(=O)(=O)N4CCOCC4

Canonical_SMILES Cc1ccnc(n1)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1

InChI 1/C21H21N5O5S2/c1-14-6-8-22-21(23-14)25-19(28)17-7-13-32-20(17)24-18(27)15-2-4-16(5-3-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H,24,27)(H,22,23,25,28)/f/h24-25H

InChI_3D 1S/C21H21N5O5S2/c1-14-6-8-22-21(23-14)25-19(28)17-7-13-32-20(17)24-18(27)15-2-4-16(5-3-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H,24,27)(H,22,23,25,28)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,17,18,19,20,8,12,9,11,10,15,16,13,14,22,23,25,26,24,27,28,29,30,31,32,33/E:(2,3)(4,5)(9,10)(11,12)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s1d2;s6;s3d4;s5;d10;;s9;s10;;;s17;s18;s12;s7d14;d12s14;s17s18;s13s15;s14s16;d15;d16;;;s19s20;s8s13;s11s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s26;/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;7.5185,-3.9151,0;5.8204,-4.2706,0;7.7245,-4.8989,0;6.0263,-5.2544,0;.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;6.9794,-5.5736,0;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;7.5887,-3.42,0;8.0183,-3.8987,0;5.356,-4.456,0;5.5575,-3.8452,0;8.1883,-4.7122,0;7.9898,-5.3227,0;5.9533,-5.7491,0;5.5265,-5.2694,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.2182,1.2768,0;3.0346,1.2513,0;

Duplicates CHEMBL5193448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193448.sdf

Formula	C₂₁H₂₁N₅O₅S₂
MW	487.55
InChIKey	WFIYCVUPCIOVSL-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	3.5367
PSA	167.21
MR	126.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.59625
PM7_Total_Energy_ev	-5622.8886
PM7_Electronic_Energy_ev	-47371.80657
PM7_Dipole_Debye	6.75951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	457.86
PM7_COSMO_Volue_cubic_ang	527.43
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.506496391620897
OPENEYE_Name	~{N}-(4-methylpyrimidin-2-yl)-2-[(4-morpholinosulfonylbenzoyl)amino]thiophene-3-carboxamide
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)Nc3nccc(n3)C)S(=O)(=O)N4CCOCC4
Canonical_SMILES	Cc1ccnc(n1)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
InChI	1/C21H21N5O5S2/c1-14-6-8-22-21(23-14)25-19(28)17-7-13-32-20(17)24-18(27)15-2-4-16(5-3-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H,24,27)(H,22,23,25,28)/f/h24-25H
InChI_3D	1S/C21H21N5O5S2/c1-14-6-8-22-21(23-14)25-19(28)17-7-13-32-20(17)24-18(27)15-2-4-16(5-3-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H,24,27)(H,22,23,25,28)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,17,18,19,20,8,12,9,11,10,15,16,13,14,22,23,25,26,24,27,28,29,30,31,32,33/E:(2,3)(4,5)(9,10)(11,12)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s1d2;s6;s3d4;s5;d10;;s9;s10;;;s17;s18;s12;s7d14;d12s14;s17s18;s13s15;s14s16;d15;d16;;;s19s20;s8s13;s11s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s26;/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;7.5185,-3.9151,0;5.8204,-4.2706,0;7.7245,-4.8989,0;6.0263,-5.2544,0;.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;6.9794,-5.5736,0;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;7.5887,-3.42,0;8.0183,-3.8987,0;5.356,-4.456,0;5.5575,-3.8452,0;8.1883,-4.7122,0;7.9898,-5.3227,0;5.9533,-5.7491,0;5.5265,-5.2694,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.2182,1.2768,0;3.0346,1.2513,0;
Duplicates	CHEMBL5193448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193448.sdf