CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3652 (1427)

Formula C₁₂H₁₂ClN₅O₄S

MW 357.77

InChIKey VJYIFXVZLXQVHO-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

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 1.73

logP 2.8971

PSA 131.55

MR 81.6064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.80849

PM7_Total_Energy_ev -4191.03555

PM7_Electronic_Energy_ev -29340.63996

PM7_Dipole_Debye 3.78556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 328.57

PM7_COSMO_Volue_cubic_ang 365.6

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -5.603

PM7_Electronigativity_ev 5.603

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 3.37565688172043

OPENEYE_Name 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

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

Canonical_SMILES COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl

InChI 1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H

InChI_3D 1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

AuxInfo 1/1/N:11,12,2,1,4,3,7,6,5,8,10,9,23,13,14,16,15,17,18,19,20,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:35nCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;d7s8;s7d9;d8s9;s8s10;s10;d10;;;s9s12;s5s17d19d20;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s16;s17;/rC:-2.5936,-6.508,0;-3.4626,-6.013,0;-1.7276,-6.0079,0;-3.4656,-5.0078,0;-1.7306,-5.0027,0;-2.5996,-4.4976,0;;.8675,-1.5027,0;1.735,0,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;.0015,-4.0027,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;2.6025,.4974,0;-.8646,-4.5027,0;-2.6025,-3.4976,0;-2.5922,-7.008,0;-3.8945,-6.2649,0;-1.2942,-6.2572,0;-3.9,-4.7604,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;1.3005,-2.7527,0;.4345,-4.2527,0;

Duplicates ChEBI3652

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3652.sdf

Formula	C₁₂H₁₂ClN₅O₄S
MW	357.77
InChIKey	VJYIFXVZLXQVHO-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
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	1.73
logP	2.8971
PSA	131.55
MR	81.6064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.80849
PM7_Total_Energy_ev	-4191.03555
PM7_Electronic_Energy_ev	-29340.63996
PM7_Dipole_Debye	3.78556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	328.57
PM7_COSMO_Volue_cubic_ang	365.6
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-5.603
PM7_Electronigativity_ev	5.603
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	3.37565688172043
OPENEYE_Name	1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILES	c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C)Cl
Canonical_SMILES	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl
InChI	1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H
InChI_3D	1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
AuxInfo	1/1/N:11,12,2,1,4,3,7,6,5,8,10,9,23,13,14,16,15,17,18,19,20,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:35nCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;d7s8;s7d9;d8s9;s8s10;s10;d10;;;s9s12;s5s17d19d20;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s16;s17;/rC:-2.5936,-6.508,0;-3.4626,-6.013,0;-1.7276,-6.0079,0;-3.4656,-5.0078,0;-1.7306,-5.0027,0;-2.5996,-4.4976,0;;.8675,-1.5027,0;1.735,0,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;.0015,-4.0027,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;2.6025,.4974,0;-.8646,-4.5027,0;-2.6025,-3.4976,0;-2.5922,-7.008,0;-3.8945,-6.2649,0;-1.2942,-6.2572,0;-3.9,-4.7604,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;1.3005,-2.7527,0;.4345,-4.2527,0;
Duplicates	ChEBI3652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3652.sdf