CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8657 (3893)

Formula C₁₉H₁₆Cl₂N₂O₄S

MW 439.31

InChIKey ASRAWSBMDXVNLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.4232

PSA 86.64

MR 107.615

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.16123

PM7_Total_Energy_ev -4812.57784

PM7_Electronic_Energy_ev -40487.92936

PM7_Dipole_Debye 6.27028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 360.79

PM7_COSMO_Volue_cubic_ang 471.67

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 3.169959855660803

OPENEYE_Name [4-(2,4-dichlorobenzoyl)-1,3-dimethyl-pyrazol-5-yl] 4-methylbenzenesulfonate

SMILES c1cc(cc(c1C(=O)c2c(nn(c2OS(=O)(=O)c3ccc(cc3)C)C)C)Cl)Cl

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Oc1n(C)nc(c1C(=O)c1ccc(cc1Cl)Cl)C

InChI 1/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3

InChI_3D 1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3

AuxInfo 1/0/N:17,18,19,2,3,6,4,5,1,7,10,14,12,11,8,13,9,16,15,27,28,20,21,22,23,24,25,26/E:(4,5)(7,8)(25,26)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSClClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;;s2d3;s4d5;s6d7;s7d8;s9;d9;s8s9;s10;s14;;d14;s15s19s20;d16;;;s15;s11d23d24s25;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.3749,-2.4319,0;5.6121,-1.9169,0;5.4329,-.1912,0;4.6123,-2.0208,0;4.4331,-.295,0;.7805,-3.346,0;-.8035,-4.0543,0;-.6249,-2.3285,0;;6.0173,-1.0026,0;4.0177,-1.2104,0;.1964,-4.1577,0;-1.2192,-3.1392,0;-.3065,.9518,0;1.0015,0,0;-1.0305,-1.4144,0;7.012,-.8993,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-2.0249,-1.3086,0;3.1264,-2.3083,0;2.9197,-.319,0;2.0284,-1.417,0;3.0231,-1.3137,0;.6059,-5.07,0;-2.2139,-3.0363,0;.6687,-2.0274,0;5.9061,-2.3213,0;5.6375,.265,0;4.4098,-2.4779,0;4.1408,.1107,0;1.2779,-3.3975,0;-1.0955,-4.4602,0;6.9603,-.402,0;7.5093,-.8476,0;7.0637,-1.3966,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;

Duplicates ChEBI8657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8657.sdf

Formula	C₁₉H₁₆Cl₂N₂O₄S
MW	439.31
InChIKey	ASRAWSBMDXVNLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.4232
PSA	86.64
MR	107.615
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.16123
PM7_Total_Energy_ev	-4812.57784
PM7_Electronic_Energy_ev	-40487.92936
PM7_Dipole_Debye	6.27028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	360.79
PM7_COSMO_Volue_cubic_ang	471.67
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	3.169959855660803
OPENEYE_Name	[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-pyrazol-5-yl] 4-methylbenzenesulfonate
SMILES	c1cc(cc(c1C(=O)c2c(nn(c2OS(=O)(=O)c3ccc(cc3)C)C)C)Cl)Cl
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Oc1n(C)nc(c1C(=O)c1ccc(cc1Cl)Cl)C
InChI	1/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
InChI_3D	1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
AuxInfo	1/0/N:17,18,19,2,3,6,4,5,1,7,10,14,12,11,8,13,9,16,15,27,28,20,21,22,23,24,25,26/E:(4,5)(7,8)(25,26)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSClClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;;s2d3;s4d5;s6d7;s7d8;s9;d9;s8s9;s10;s14;;d14;s15s19s20;d16;;;s15;s11d23d24s25;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.3749,-2.4319,0;5.6121,-1.9169,0;5.4329,-.1912,0;4.6123,-2.0208,0;4.4331,-.295,0;.7805,-3.346,0;-.8035,-4.0543,0;-.6249,-2.3285,0;;6.0173,-1.0026,0;4.0177,-1.2104,0;.1964,-4.1577,0;-1.2192,-3.1392,0;-.3065,.9518,0;1.0015,0,0;-1.0305,-1.4144,0;7.012,-.8993,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-2.0249,-1.3086,0;3.1264,-2.3083,0;2.9197,-.319,0;2.0284,-1.417,0;3.0231,-1.3137,0;.6059,-5.07,0;-2.2139,-3.0363,0;.6687,-2.0274,0;5.9061,-2.3213,0;5.6375,.265,0;4.4098,-2.4779,0;4.1408,.1107,0;1.2779,-3.3975,0;-1.0955,-4.4602,0;6.9603,-.402,0;7.5093,-.8476,0;7.0637,-1.3966,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;
Duplicates	ChEBI8657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8657.sdf