CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103989 (4106)

Formula C₁₃H₁₃ClN₂O₃S₂

MW 344.83

InChIKey DBMLZIXOWKZTKF-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.0734

PSA 111.89

MR 84.5724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.91602

PM7_Total_Energy_ev -3651.15186

PM7_Electronic_Energy_ev -24312.95081

PM7_Dipole_Debye 4.65142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 331.2

PM7_COSMO_Volue_cubic_ang 365.08

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.93956481926264

OPENEYE_Name 1-(4-chlorophenyl)-3-[(4,5-dimethyl-2-thienyl)sulfonyl]urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(c(s2)C)C)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)NS(=O)(=O)c1sc(c(c1)C)C

InChI 1/C13H13ClN2O3S2/c1-8-7-12(20-9(8)2)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C13H13ClN2O3S2/c1-8-7-12(20-9(8)2)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,16,17)

AuxInfo 1/1/N:12,13,3,4,1,2,5,6,9,8,7,10,11,21,14,15,16,17,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;;s6;s9;s7s11;s11;d11;;;s9s10;s10s15d17d18;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s15;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.0015,0,0;-4.6458,.5388,0;-6.1393,-.807,0;1.3133,.9518,0;-.3065,.9518,0;-2.9517,.8996,0;1.5883,-.8097,0;2.2648,1.2595,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.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;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.0071,1.6973,0;-2.313,2.0581,0;

Duplicates CHEMBL103989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103989.sdf

Formula	C₁₃H₁₃ClN₂O₃S₂
MW	344.83
InChIKey	DBMLZIXOWKZTKF-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.0734
PSA	111.89
MR	84.5724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.91602
PM7_Total_Energy_ev	-3651.15186
PM7_Electronic_Energy_ev	-24312.95081
PM7_Dipole_Debye	4.65142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	331.2
PM7_COSMO_Volue_cubic_ang	365.08
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.93956481926264
OPENEYE_Name	1-(4-chlorophenyl)-3-[(4,5-dimethyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(c(s2)C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)NS(=O)(=O)c1sc(c(c1)C)C
InChI	1/C13H13ClN2O3S2/c1-8-7-12(20-9(8)2)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C13H13ClN2O3S2/c1-8-7-12(20-9(8)2)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,16,17)
AuxInfo	1/1/N:12,13,3,4,1,2,5,6,9,8,7,10,11,21,14,15,16,17,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;;s6;s9;s7s11;s11;d11;;;s9s10;s10s15d17d18;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s15;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.0015,0,0;-4.6458,.5388,0;-6.1393,-.807,0;1.3133,.9518,0;-.3065,.9518,0;-2.9517,.8996,0;1.5883,-.8097,0;2.2648,1.2595,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.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;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.0071,1.6973,0;-2.313,2.0581,0;
Duplicates	CHEMBL103989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103989.sdf