CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8866 (3965)

Formula C₁₄H₁₇N₅O₇S₂

MW 431.44

InChIKey MEFOUWRMVYJCQC-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.1

logP 2.8183

PSA 183.3

MR 96.0234

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.93215

PM7_Total_Energy_ev -5299.36983

PM7_Electronic_Energy_ev -40918.86748

PM7_Dipole_Debye 9.19808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 386.77

PM7_COSMO_Volue_cubic_ang 441.01

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.6285

PM7_Electronigativity_ev 5.6285

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.742470437093916

OPENEYE_Name 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea

SMILES c1cc(c(nc1)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)S(=O)(=O)CC

Canonical_SMILES COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC

InChI 1/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/f/h18-19H

InChI_3D 1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)

AuxInfo 1/1/N:11,12,13,14,1,2,4,3,5,6,7,8,9,10,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(2,3)(10,11)(16,17)(21,22)(23,24)(25,26)/F:m/E:m/CRV:27.6,28.6/rA:45nCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d5;;;;;;s11;d4s8;s6d9;d7s9;s9s10;s10;d10;;;;;s6s12;s7s13;s5s14d21d22;s8s19d23d24;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/rC:-.8675,.4975,0;;4.1236,7.373,0;-.8675,1.5027,0;.8675,.4975,0;4.994,6.8704,0;3.2589,6.8707,0;.8675,1.5027,0;4.1265,5.3681,0;3.2561,3.8707,0;.7303,-1.7344,0;6.726,6.8753,0;2.393,8.3707,0;1.2315,-.8691,0;0,2.0104,0;4.9998,5.8655,0;3.2561,5.8707,0;4.1236,4.3681,0;3.2531,2.8707,0;2.3915,4.3732,0;2.2341,.8615,0;2.5981,-.505,0;1.8882,3.2407,0;2.8831,1.5057,0;5.8586,7.3729,0;2.3929,7.3707,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.3001,.2469,0;0,-.5,0;4.1229,7.873,0;-1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;6.4773,6.4416,0;6.9748,7.309,0;7.1598,6.6266,0;2.893,8.3707,0;1.893,8.3708,0;2.393,8.8707,0;.7989,-.6184,0;1.6642,-1.1197,0;4.5558,4.1168,0;3.6854,2.6194,0;

Duplicates ChEBI8866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8866.sdf

Formula	C₁₄H₁₇N₅O₇S₂
MW	431.44
InChIKey	MEFOUWRMVYJCQC-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.1
logP	2.8183
PSA	183.3
MR	96.0234
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.93215
PM7_Total_Energy_ev	-5299.36983
PM7_Electronic_Energy_ev	-40918.86748
PM7_Dipole_Debye	9.19808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	386.77
PM7_COSMO_Volue_cubic_ang	441.01
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.6285
PM7_Electronigativity_ev	5.6285
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.742470437093916
OPENEYE_Name	1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea
SMILES	c1cc(c(nc1)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)S(=O)(=O)CC
Canonical_SMILES	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC
InChI	1/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/f/h18-19H
InChI_3D	1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
AuxInfo	1/1/N:11,12,13,14,1,2,4,3,5,6,7,8,9,10,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(2,3)(10,11)(16,17)(21,22)(23,24)(25,26)/F:m/E:m/CRV:27.6,28.6/rA:45nCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d5;;;;;;s11;d4s8;s6d9;d7s9;s9s10;s10;d10;;;;;s6s12;s7s13;s5s14d21d22;s8s19d23d24;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/rC:-.8675,.4975,0;;4.1236,7.373,0;-.8675,1.5027,0;.8675,.4975,0;4.994,6.8704,0;3.2589,6.8707,0;.8675,1.5027,0;4.1265,5.3681,0;3.2561,3.8707,0;.7303,-1.7344,0;6.726,6.8753,0;2.393,8.3707,0;1.2315,-.8691,0;0,2.0104,0;4.9998,5.8655,0;3.2561,5.8707,0;4.1236,4.3681,0;3.2531,2.8707,0;2.3915,4.3732,0;2.2341,.8615,0;2.5981,-.505,0;1.8882,3.2407,0;2.8831,1.5057,0;5.8586,7.3729,0;2.3929,7.3707,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.3001,.2469,0;0,-.5,0;4.1229,7.873,0;-1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;6.4773,6.4416,0;6.9748,7.309,0;7.1598,6.6266,0;2.893,8.3707,0;1.893,8.3708,0;2.393,8.8707,0;.7989,-.6184,0;1.6642,-1.1197,0;4.5558,4.1168,0;3.6854,2.6194,0;
Duplicates	ChEBI8866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8866.sdf