CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3017 (980)

Formula C₁₆H₁₈N₄O₇S

MW 410.4

InChIKey XMQFTWRPUQYINF-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.21

logP 2.4766

PSA 154.19

MR 97.2499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.68876

PM7_Total_Energy_ev -5196.20539

PM7_Electronic_Energy_ev -40247.46384

PM7_Dipole_Debye 6.29021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 391.3

PM7_COSMO_Volue_cubic_ang 440.15

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 3.191606273721813

OPENEYE_Name methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate

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

Canonical_SMILES COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC

InChI 1/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/f/h19-20H

InChI_3D 1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

AuxInfo 1/1/N:13,14,15,2,1,4,3,5,16,7,6,8,9,11,10,12,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(12,13)(17,18)(23,24)(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s6;;;;;s7;s8d10;d9s10;s10s12;s12;d11;d12;;;s8s13;s9s14;s11s15;s16s20d23d24;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:8.6662,-1.0201,0;8.672,-.0201,0;7.8001,-1.5202,0;7.8029,.485,0;;6.9311,-1.0151,0;6.928,-.0099,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0651,-1.5151,0;3.4668,1.0001,0;-1.732,1.0001,0;1.7334,-1.9976,0;5.1991,-3.0152,0;6.0635,.4926,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3343,1.4976,0;5.199,-1.0152,0;3.464,.0001,0;4.6964,.1305,0;5.7014,1.8597,0;-.8675,1.5026,0;.8674,-1.4976,0;6.0651,-2.5151,0;5.1989,.9951,0;9.0985,-1.2714,0;9.1061,.228,0;7.7994,-2.0202,0;7.8058,.985,0;-.4327,-.2506,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;5.4492,-3.4482,0;4.9491,-2.5822,0;4.7661,-3.2652,0;5.8122,.0603,0;6.3147,.9249,0;2.6037,2.0026,0;4.3358,1.9976,0;

Duplicates ChEBI3017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3017.sdf

Formula	C₁₆H₁₈N₄O₇S
MW	410.4
InChIKey	XMQFTWRPUQYINF-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.21
logP	2.4766
PSA	154.19
MR	97.2499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.68876
PM7_Total_Energy_ev	-5196.20539
PM7_Electronic_Energy_ev	-40247.46384
PM7_Dipole_Debye	6.29021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	391.3
PM7_COSMO_Volue_cubic_ang	440.15
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	3.191606273721813
OPENEYE_Name	methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
SMILES	c1ccc(c(c1)C(=O)OC)CS(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC
Canonical_SMILES	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC
InChI	1/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/f/h19-20H
InChI_3D	1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
AuxInfo	1/1/N:13,14,15,2,1,4,3,5,16,7,6,8,9,11,10,12,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(12,13)(17,18)(23,24)(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s6;;;;;s7;s8d10;d9s10;s10s12;s12;d11;d12;;;s8s13;s9s14;s11s15;s16s20d23d24;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:8.6662,-1.0201,0;8.672,-.0201,0;7.8001,-1.5202,0;7.8029,.485,0;;6.9311,-1.0151,0;6.928,-.0099,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0651,-1.5151,0;3.4668,1.0001,0;-1.732,1.0001,0;1.7334,-1.9976,0;5.1991,-3.0152,0;6.0635,.4926,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3343,1.4976,0;5.199,-1.0152,0;3.464,.0001,0;4.6964,.1305,0;5.7014,1.8597,0;-.8675,1.5026,0;.8674,-1.4976,0;6.0651,-2.5151,0;5.1989,.9951,0;9.0985,-1.2714,0;9.1061,.228,0;7.7994,-2.0202,0;7.8058,.985,0;-.4327,-.2506,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;5.4492,-3.4482,0;4.9491,-2.5822,0;4.7661,-3.2652,0;5.8122,.0603,0;6.3147,.9249,0;2.6037,2.0026,0;4.3358,1.9976,0;
Duplicates	ChEBI3017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3017.sdf