CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103384 (3492)

Formula C₁₂H₁₁ClN₂O₄S₂

MW 346.8

InChIKey PDPHQCQMUFZTIF-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.4652

PSA 121.12

MR 81.1324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.9845

PM7_Total_Energy_ev -3795.65993

PM7_Electronic_Energy_ev -24492.66129

PM7_Dipole_Debye 2.53867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 324.59

PM7_COSMO_Volue_cubic_ang 355.09

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.0476949297379416

OPENEYE_Name 1-(4-chlorophenyl)-3-[(4-methoxy-2-thienyl)sulfonyl]urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(cs2)OC)Cl

Canonical_SMILES COc1csc(c1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C12H11ClN2O4S2/c1-19-10-6-11(20-7-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C12H11ClN2O4S2/c1-19-10-6-11(20-7-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)

AuxInfo 1/1/N:12,3,4,1,2,5,6,9,7,8,10,11,21,13,14,15,16,17,18,19,20/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:21.6/rA:32nCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;s7s11;s11;d11;;;s8s12;s6s10;s10s14d16d17;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s14;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.3133,.9518,0;-4.6458,.5388,0;1.0015,0,0;-6.1393,-.807,0;-.3065,.9518,0;-2.9517,.8996,0;1.1805,-1.7228,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;1.5883,-.8097,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.8821,-1.4765,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;1.789,1.1056,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-4.0071,1.6973,0;-2.313,2.0581,0;

Duplicates CHEMBL103384

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103384.sdf

Formula	C₁₂H₁₁ClN₂O₄S₂
MW	346.8
InChIKey	PDPHQCQMUFZTIF-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.4652
PSA	121.12
MR	81.1324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.9845
PM7_Total_Energy_ev	-3795.65993
PM7_Electronic_Energy_ev	-24492.66129
PM7_Dipole_Debye	2.53867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	324.59
PM7_COSMO_Volue_cubic_ang	355.09
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.0476949297379416
OPENEYE_Name	1-(4-chlorophenyl)-3-[(4-methoxy-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(cs2)OC)Cl
Canonical_SMILES	COc1csc(c1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C12H11ClN2O4S2/c1-19-10-6-11(20-7-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C12H11ClN2O4S2/c1-19-10-6-11(20-7-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)
AuxInfo	1/1/N:12,3,4,1,2,5,6,9,7,8,10,11,21,13,14,15,16,17,18,19,20/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:21.6/rA:32nCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;s7s11;s11;d11;;;s8s12;s6s10;s10s14d16d17;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s14;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.3133,.9518,0;-4.6458,.5388,0;1.0015,0,0;-6.1393,-.807,0;-.3065,.9518,0;-2.9517,.8996,0;1.1805,-1.7228,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;1.5883,-.8097,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.8821,-1.4765,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;1.789,1.1056,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-4.0071,1.6973,0;-2.313,2.0581,0;
Duplicates	CHEMBL103384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103384.sdf