CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2635 (721)

Formula C₉H₁₅N₅O₇S₂

MW 369.37

InChIKey CTTHWASMBLQOFR-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.65

logP 1.377

PSA 173.65

MR 78.1504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.78077

PM7_Total_Energy_ev -4658.59771

PM7_Electronic_Energy_ev -32537.206

PM7_Dipole_Debye 6.41317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.028

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 333.18

PM7_COSMO_Volue_cubic_ang 371.59

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 10.028

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 3.1145540882194727

OPENEYE_Name 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea

SMILES c1c(nc(nc1OC)NC(=O)NS(=O)(=O)N(C)S(=O)(=O)C)OC

Canonical_SMILES COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C

InChI 1/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)/f/h12-13H

InChI_3D 1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(2,3)(6,7)(10,11)(16,17)(18,19)(20,21)/F:m/E:m/CRV:22.6,23.6/rA:38cCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s2d4;d3s4;s4s5;s5;s6;d5;;;;;s2s7;s3s8;s9s14d16d17;s13s14d18d19;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4668,1.0001,0;5.1902,-2.0049,0;-1.732,1.0001,0;.0014,-1.9976,0;6.928,-.0099,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.464,.0001,0;5.1931,-1.0049,0;4.3343,1.4976,0;5.5631,.3601,0;6.5581,-1.3749,0;3.826,-1.367,0;4.831,.3622,0;-.8675,1.5026,0;.8674,-1.4976,0;6.0606,-.5074,0;4.3285,-.5024,0;-.4327,-.2506,0;4.6902,-2.0035,0;5.6902,-2.0063,0;5.1888,-2.5049,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;7.1768,-.4436,0;6.6793,.4238,0;7.3618,.2388,0;2.6037,2.0026,0;3.0302,-.2486,0;

Duplicates ChEBI2635

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2635.sdf

Formula	C₉H₁₅N₅O₇S₂
MW	369.37
InChIKey	CTTHWASMBLQOFR-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.65
logP	1.377
PSA	173.65
MR	78.1504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.78077
PM7_Total_Energy_ev	-4658.59771
PM7_Electronic_Energy_ev	-32537.206
PM7_Dipole_Debye	6.41317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.028
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	333.18
PM7_COSMO_Volue_cubic_ang	371.59
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	10.028
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	3.1145540882194727
OPENEYE_Name	1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
SMILES	c1c(nc(nc1OC)NC(=O)NS(=O)(=O)N(C)S(=O)(=O)C)OC
Canonical_SMILES	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C
InChI	1/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)/f/h12-13H
InChI_3D	1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(2,3)(6,7)(10,11)(16,17)(18,19)(20,21)/F:m/E:m/CRV:22.6,23.6/rA:38cCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s2d4;d3s4;s4s5;s5;s6;d5;;;;;s2s7;s3s8;s9s14d16d17;s13s14d18d19;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4668,1.0001,0;5.1902,-2.0049,0;-1.732,1.0001,0;.0014,-1.9976,0;6.928,-.0099,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.464,.0001,0;5.1931,-1.0049,0;4.3343,1.4976,0;5.5631,.3601,0;6.5581,-1.3749,0;3.826,-1.367,0;4.831,.3622,0;-.8675,1.5026,0;.8674,-1.4976,0;6.0606,-.5074,0;4.3285,-.5024,0;-.4327,-.2506,0;4.6902,-2.0035,0;5.6902,-2.0063,0;5.1888,-2.5049,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;7.1768,-.4436,0;6.6793,.4238,0;7.3618,.2388,0;2.6037,2.0026,0;3.0302,-.2486,0;
Duplicates	ChEBI2635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2635.sdf