CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109151 (9810)

Formula C₁₀H₁₁N₅O₅S₃

MW 377.41

InChIKey MVJGBJOMTDVGRA-FYUTVOGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 3.3301

PSA 206.21

MR 81.1808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.54817

PM7_Total_Energy_ev -4312.9593

PM7_Electronic_Energy_ev -28557.29958

PM7_Dipole_Debye 5.34668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -2.174

PM7_COSMO_Area_square_ang 339.53

PM7_COSMO_Volue_cubic_ang 368.06

PM7_Electron_Affinity_ev 2.174

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -6.154

PM7_Electronigativity_ev 6.154

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 4.757753266331658

OPENEYE_Name 1-(p-tolylsulfonyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)Nc2nnc(s2)S(=O)(=O)N

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C10H11N5O5S3/c1-6-2-4-7(5-3-6)23(19,20)15-8(16)12-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H2,11,17,18)(H2,12,13,15,16)/f/h12,15H,11H2

InChI_3D 1S/C10H11N5O5S3/c1-6-2-4-7(5-3-6)23(19,20)15-8(16)12-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H2,11,17,18)(H2,12,13,15,16)

AuxInfo 1/1/N:10,1,2,3,4,5,6,9,7,8,13,14,11,12,15,16,19,20,17,18,21,23,22/E:(2,3)(4,5)(17,18)(19,20)/F:m/E:m/CRV:22.6,23.6/rA:34nCCCCCCCCCCNNNNNOOOOOSSSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;d7;d8s11;;s7s9;s9;d9;;;;;s7s8;s6s15d17d18;s8s13d19d20;s1;s2;s3;s4;s10;s10;s10;s13;s13;s14;s15;/rC:4.6711,-3.0529,0;5.8339,-1.7652,0;3.925,-2.3793,0;5.0878,-1.0915,0;5.6217,-2.7425,0;4.1296,-1.3951,0;;-1.6198,0,0;1.6937,-.3625,0;6.3639,-3.4126,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.6452,-.0548,0;1.4844,-1.3403,0;2.7172,-1.4672,0;4.0576,.0172,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;3.3874,-.725,0;-2.571,.3086,0;4.5672,-3.542,0;6.3098,-1.612,0;3.4498,-2.5345,0;5.1939,-.6029,0;6.699,-3.0415,0;6.0288,-3.7837,0;6.735,-3.7477,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;2.7498,.4341,0;

Duplicates CHEMBL109151

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109151.sdf

Formula	C₁₀H₁₁N₅O₅S₃
MW	377.41
InChIKey	MVJGBJOMTDVGRA-FYUTVOGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	3.3301
PSA	206.21
MR	81.1808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.54817
PM7_Total_Energy_ev	-4312.9593
PM7_Electronic_Energy_ev	-28557.29958
PM7_Dipole_Debye	5.34668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-2.174
PM7_COSMO_Area_square_ang	339.53
PM7_COSMO_Volue_cubic_ang	368.06
PM7_Electron_Affinity_ev	2.174
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-6.154
PM7_Electronigativity_ev	6.154
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	4.757753266331658
OPENEYE_Name	1-(p-tolylsulfonyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C10H11N5O5S3/c1-6-2-4-7(5-3-6)23(19,20)15-8(16)12-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H2,11,17,18)(H2,12,13,15,16)/f/h12,15H,11H2
InChI_3D	1S/C10H11N5O5S3/c1-6-2-4-7(5-3-6)23(19,20)15-8(16)12-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H2,11,17,18)(H2,12,13,15,16)
AuxInfo	1/1/N:10,1,2,3,4,5,6,9,7,8,13,14,11,12,15,16,19,20,17,18,21,23,22/E:(2,3)(4,5)(17,18)(19,20)/F:m/E:m/CRV:22.6,23.6/rA:34nCCCCCCCCCCNNNNNOOOOOSSSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;d7;d8s11;;s7s9;s9;d9;;;;;s7s8;s6s15d17d18;s8s13d19d20;s1;s2;s3;s4;s10;s10;s10;s13;s13;s14;s15;/rC:4.6711,-3.0529,0;5.8339,-1.7652,0;3.925,-2.3793,0;5.0878,-1.0915,0;5.6217,-2.7425,0;4.1296,-1.3951,0;;-1.6198,0,0;1.6937,-.3625,0;6.3639,-3.4126,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.6452,-.0548,0;1.4844,-1.3403,0;2.7172,-1.4672,0;4.0576,.0172,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;3.3874,-.725,0;-2.571,.3086,0;4.5672,-3.542,0;6.3098,-1.612,0;3.4498,-2.5345,0;5.1939,-.6029,0;6.699,-3.0415,0;6.0288,-3.7837,0;6.735,-3.7477,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;2.7498,.4341,0;
Duplicates	CHEMBL109151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109151.sdf