CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189514 (103722)

Formula C₁₈H₁₈N₂O₄S

MW 358.41

InChIKey FUWFYOBIXNVJAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.14568

PSA 108.4

MR 94.2322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.95827

PM7_Total_Energy_ev -4183.46796

PM7_Electronic_Energy_ev -32671.27349

PM7_Dipole_Debye 6.21005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 343.98

PM7_COSMO_Volue_cubic_ang 419.75

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.1314071495711433

OPENEYE_Name methyl 4-[(~{E})-2-cyano-2-(p-tolylsulfonyl)vinyl]-2,5-dimethyl-1~{H}-pyrrole-3-carboxylate

SMILES C(#N)C(=Cc1c(c([nH]c1C)C)C(=O)OC)S(=O)(=O)c2ccc(cc2)C

Canonical_SMILES N#C/C(=Cc1c(C)[nH]c(c1C(=O)OC)C)/S(=O)(=O)c1ccc(cc1)C

InChI 1/C18H18N2O4S/c1-11-5-7-14(8-6-11)25(22,23)15(10-19)9-16-12(2)20-13(3)17(16)18(21)24-4/h5-9,20H,1-4H3

InChI_3D 1S/C18H18N2O4S/c1-11-5-7-14(8-6-11)25(22,23)15(10-19)9-16-12(2)20-13(3)17(16)18(21)24-4/h5-9,20H,1-4H3/b15-9+

AuxInfo 1/0/N:15,16,17,18,2,3,4,5,12,1,8,10,11,9,13,6,7,14,19,20,21,22,23,24,25/E:(5,6)(7,8)(22,23)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d6;d7;s6;s1w12;s7;s8;s10;s11;;t1;s10s11;d14;;;s14s18;s9s13d22d23;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:-2.4304,-.3945,0;-4.7946,-3.6371,0;-3.3923,-4.6587,0;-4.2027,-2.8246,0;-2.8004,-3.8463,0;;1.0015,0,0;-4.3864,-4.55,0;-3.2026,-2.9251,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;-2.0249,-1.3086,0;1.5883,-.8097,0;-4.9752,-5.3582,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.1698,-1.5161,0;-2.8359,.5196,0;.5008,1.5426,0;1.1805,-1.7228,0;-3.422,-1.528,0;-1.8055,-2.7057,0;2.583,-.7064,0;-2.6137,-2.1168,0;-5.2918,-3.5849,0;-3.1902,-5.116,0;-4.4068,-2.3682,0;-2.3033,-3.9006,0;-.8277,-1.8715,0;-4.5711,-5.6527,0;-5.3793,-5.0638,0;-5.2696,-5.7624,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;.5,2.0426,0;

Duplicates ChEBI189514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189514.sdf

Formula	C₁₈H₁₈N₂O₄S
MW	358.41
InChIKey	FUWFYOBIXNVJAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.14568
PSA	108.4
MR	94.2322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.95827
PM7_Total_Energy_ev	-4183.46796
PM7_Electronic_Energy_ev	-32671.27349
PM7_Dipole_Debye	6.21005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	343.98
PM7_COSMO_Volue_cubic_ang	419.75
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.1314071495711433
OPENEYE_Name	methyl 4-[(~{E})-2-cyano-2-(p-tolylsulfonyl)vinyl]-2,5-dimethyl-1~{H}-pyrrole-3-carboxylate
SMILES	C(#N)C(=Cc1c(c([nH]c1C)C)C(=O)OC)S(=O)(=O)c2ccc(cc2)C
Canonical_SMILES	N#C/C(=Cc1c(C)[nH]c(c1C(=O)OC)C)/S(=O)(=O)c1ccc(cc1)C
InChI	1/C18H18N2O4S/c1-11-5-7-14(8-6-11)25(22,23)15(10-19)9-16-12(2)20-13(3)17(16)18(21)24-4/h5-9,20H,1-4H3
InChI_3D	1S/C18H18N2O4S/c1-11-5-7-14(8-6-11)25(22,23)15(10-19)9-16-12(2)20-13(3)17(16)18(21)24-4/h5-9,20H,1-4H3/b15-9+
AuxInfo	1/0/N:15,16,17,18,2,3,4,5,12,1,8,10,11,9,13,6,7,14,19,20,21,22,23,24,25/E:(5,6)(7,8)(22,23)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d6;d7;s6;s1w12;s7;s8;s10;s11;;t1;s10s11;d14;;;s14s18;s9s13d22d23;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:-2.4304,-.3945,0;-4.7946,-3.6371,0;-3.3923,-4.6587,0;-4.2027,-2.8246,0;-2.8004,-3.8463,0;;1.0015,0,0;-4.3864,-4.55,0;-3.2026,-2.9251,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;-2.0249,-1.3086,0;1.5883,-.8097,0;-4.9752,-5.3582,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.1698,-1.5161,0;-2.8359,.5196,0;.5008,1.5426,0;1.1805,-1.7228,0;-3.422,-1.528,0;-1.8055,-2.7057,0;2.583,-.7064,0;-2.6137,-2.1168,0;-5.2918,-3.5849,0;-3.1902,-5.116,0;-4.4068,-2.3682,0;-2.3033,-3.9006,0;-.8277,-1.8715,0;-4.5711,-5.6527,0;-5.3793,-5.0638,0;-5.2696,-5.7624,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;.5,2.0426,0;
Duplicates	ChEBI189514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189514.sdf