CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9348 (4238)

Formula C₁₅H₁₆N₄O₅S

MW 364.38

InChIKey ZDXMLEQEMNLCQG-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

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 1.16

logP 2.9351

PSA 135.73

MR 88.5549

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.9908

PM7_Total_Energy_ev -4456.37166

PM7_Electronic_Energy_ev -33480.65217

PM7_Dipole_Debye 7.89099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 351.56

PM7_COSMO_Volue_cubic_ang 397.46

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -5.4275

PM7_Electronigativity_ev 5.4275

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 3.2596831083324114

OPENEYE_Name methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

SMILES c1ccc(c(c1)C(=O)OC)S(=O)(=O)NC(=O)Nc2nc(cc(n2)C)C

Canonical_SMILES COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(n1)C

InChI 1/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/f/h18-19H

InChI_3D 1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,8,9,6,7,11,10,12,16,17,18,19,20,21,22,23,24,25/E:(1,2)(9,10)(16,17)(22,23)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s6;;s8;s9;;s8d10;d9s10;s10s12;s12;d11;d12;;;s11s15;s7s19d22d23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.3459,5.508,0;3.477,5.013,0;5.212,5.008,0;3.4741,4.0078,0;;5.2091,4.0028,0;4.3401,3.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.7247,3.1279,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-1.4976,0;8.4567,3.128,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3343,1.4976,0;6.7247,2.1279,0;3.464,.0001,0;3.3372,2.5005,0;5.3372,2.4947,0;7.5906,3.6279,0;4.3372,2.4976,0;4.3473,6.008,0;3.045,5.2649,0;5.6453,5.2573,0;3.0396,3.7603,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;8.7067,3.561,0;8.2067,2.6949,0;8.8897,2.878,0;2.6037,2.0026,0;4.7666,1.2463,0;

Duplicates ChEBI9348

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9348.sdf

Formula	C₁₅H₁₆N₄O₅S
MW	364.38
InChIKey	ZDXMLEQEMNLCQG-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
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	1.16
logP	2.9351
PSA	135.73
MR	88.5549
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.9908
PM7_Total_Energy_ev	-4456.37166
PM7_Electronic_Energy_ev	-33480.65217
PM7_Dipole_Debye	7.89099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	351.56
PM7_COSMO_Volue_cubic_ang	397.46
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-5.4275
PM7_Electronigativity_ev	5.4275
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	3.2596831083324114
OPENEYE_Name	methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)OC)S(=O)(=O)NC(=O)Nc2nc(cc(n2)C)C
Canonical_SMILES	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(n1)C
InChI	1/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/f/h18-19H
InChI_3D	1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,8,9,6,7,11,10,12,16,17,18,19,20,21,22,23,24,25/E:(1,2)(9,10)(16,17)(22,23)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s6;;s8;s9;;s8d10;d9s10;s10s12;s12;d11;d12;;;s11s15;s7s19d22d23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.3459,5.508,0;3.477,5.013,0;5.212,5.008,0;3.4741,4.0078,0;;5.2091,4.0028,0;4.3401,3.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.7247,3.1279,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-1.4976,0;8.4567,3.128,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3343,1.4976,0;6.7247,2.1279,0;3.464,.0001,0;3.3372,2.5005,0;5.3372,2.4947,0;7.5906,3.6279,0;4.3372,2.4976,0;4.3473,6.008,0;3.045,5.2649,0;5.6453,5.2573,0;3.0396,3.7603,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;8.7067,3.561,0;8.2067,2.6949,0;8.8897,2.878,0;2.6037,2.0026,0;4.7666,1.2463,0;
Duplicates	ChEBI9348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9348.sdf