CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198725 (2541652)

Formula C₁₆H₁₄ClN₃O₅S

MW 395.82

InChIKey BPJSTCULDJYRNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.9967

PSA 118.78

MR 99.3847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.03586

PM7_Total_Energy_ev -4630.84699

PM7_Electronic_Energy_ev -33845.43012

PM7_Dipole_Debye 3.06641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 372.2

PM7_COSMO_Volue_cubic_ang 417.62

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.132793211348194

OPENEYE_Name ~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]ethenesulfonamide

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NS(=O)(=O)C=C)Cl)c2cccc(c2)O

Canonical_SMILES C=CS(=O)(=O)Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C

InChI 1/C16H14ClN3O5S/c1-3-26(24,25)18-13-14(17)20(16(23)19(2)15(13)22)9-5-7-11-6-4-8-12(21)10-11/h3-4,6,8,10,18,21H,1,9H2,2H3

InChI_3D 1S/C16H14ClN3O5S/c1-3-26(24,25)18-13-14(17)20(16(23)19(2)15(13)22)9-5-7-11-6-4-8-12(21)10-11/h3-4,6,8,10,18,21H,1,9H2,2H3

AuxInfo 1/0/N:13,15,14,3,2,4,1,5,16,6,7,8,9,10,11,12,26,19,18,17,24,20,21,22,23,25/E:(24,25)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;d9;s9;;;d13;;s2;s10s12s16;s11s12s15;s9;d11;d12;;;s8;s14s19d22d23;s10;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s19;s24;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0023,7.0139,0;.0021,6.0139,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3769,-3.3783,0;-1.5116,-2.8771,0;2.6001,-.5012,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;-1.5143,-.8771,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.5129,-1.8785,0;-.513,-1.8757,0;2.607,7.5229,0;-1.513,-1.8771,0;-.8675,1.5026,0;-.436,7.2626,0;-.4306,5.7632,0;.8653,8.0178,0;2.1698,5.7658,0;-2.3762,-3.8783,0;-2.8103,-3.1289,0;-1.0782,-3.1265,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-1.9477,-.6277,0;2.6062,8.0229,0;

Duplicates CHEMBL5198725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198725.sdf

Formula	C₁₆H₁₄ClN₃O₅S
MW	395.82
InChIKey	BPJSTCULDJYRNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.9967
PSA	118.78
MR	99.3847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.03586
PM7_Total_Energy_ev	-4630.84699
PM7_Electronic_Energy_ev	-33845.43012
PM7_Dipole_Debye	3.06641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	372.2
PM7_COSMO_Volue_cubic_ang	417.62
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.132793211348194
OPENEYE_Name	~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]ethenesulfonamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NS(=O)(=O)C=C)Cl)c2cccc(c2)O
Canonical_SMILES	C=CS(=O)(=O)Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C
InChI	1/C16H14ClN3O5S/c1-3-26(24,25)18-13-14(17)20(16(23)19(2)15(13)22)9-5-7-11-6-4-8-12(21)10-11/h3-4,6,8,10,18,21H,1,9H2,2H3
InChI_3D	1S/C16H14ClN3O5S/c1-3-26(24,25)18-13-14(17)20(16(23)19(2)15(13)22)9-5-7-11-6-4-8-12(21)10-11/h3-4,6,8,10,18,21H,1,9H2,2H3
AuxInfo	1/0/N:13,15,14,3,2,4,1,5,16,6,7,8,9,10,11,12,26,19,18,17,24,20,21,22,23,25/E:(24,25)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;d9;s9;;;d13;;s2;s10s12s16;s11s12s15;s9;d11;d12;;;s8;s14s19d22d23;s10;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s19;s24;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0023,7.0139,0;.0021,6.0139,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3769,-3.3783,0;-1.5116,-2.8771,0;2.6001,-.5012,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;-1.5143,-.8771,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.5129,-1.8785,0;-.513,-1.8757,0;2.607,7.5229,0;-1.513,-1.8771,0;-.8675,1.5026,0;-.436,7.2626,0;-.4306,5.7632,0;.8653,8.0178,0;2.1698,5.7658,0;-2.3762,-3.8783,0;-2.8103,-3.1289,0;-1.0782,-3.1265,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-1.9477,-.6277,0;2.6062,8.0229,0;
Duplicates	CHEMBL5198725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198725.sdf