CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102015 (2168)

Formula C₁₉H₁₆F₂NO₆PS

MW 455.37

InChIKey DCYOPQUMFFTNAV-QEEWTRONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.7983

PSA 138.96

MR 106.333

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.89999

PM7_Total_Energy_ev -5794.11673

PM7_Electronic_Energy_ev -40620.23399

PM7_Dipole_Debye 4.95866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -1.751

PM7_COSMO_Area_square_ang 414.36

PM7_COSMO_Volue_cubic_ang 473.19

PM7_Electron_Affinity_ev 1.751

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.6305

PM7_Electronigativity_ev 5.6305

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 4.085904143575203

OPENEYE_Name [[6-(benzylsulfonylcarbamoyl)-2-naphthyl]-difluoro-methyl]phosphonic acid

SMILES c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3cc(ccc3c2)C(F)(F)P(=O)(O)O

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F)NS(=O)(=O)Cc1ccccc1

InChI 1/C19H16F2NO6PS/c20-19(21,29(24,25)26)17-9-8-14-10-16(7-6-15(14)11-17)18(23)22-30(27,28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)(H2,24,25,26)/f/h22,24-25H

InChI_3D 1S/C19H16F2NO6PS/c20-19(21,29(24,25)26)17-9-8-14-10-16(7-6-15(14)11-17)18(23)22-30(27,28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:1,2,3,7,8,4,6,5,9,10,11,18,15,12,13,14,16,17,19,27,28,20,21,22,25,26,23,24,29,30/E:(2,3)(4,5)(20,21)(24,25,26)(27,28)/F:1,2,3,7,8,4,6,5,9,10,11,18,15,12,13,14,16,17,19,27,28,20,21,25,26,22,23,24,29,30/E:(2,3)(4,5)(20,21)(24,25)(27,28)/CRV:30.6/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOFFPSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;s15;s16;s17;d17;;;;;;s19;s19;s19d22s25s26;s18s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s20;s25;s26;/rC:-5.1995,-4.0126,0;-5.2038,-3.0126,0;-4.3342,-4.5139,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-4.334,-2.5087,0;-3.4643,-4.0101,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-3.4598,-3.0049,0;3.4735,1.0079,0;-.8653,-.5012,0;-2.5945,-2.5037,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.705,2.8743,0;-2.2304,-1.1371,0;-1.228,-2.8678,0;5.7055,1.1425,0;6.0712,2.5086,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;-1.7292,-2.0025,0;-5.6321,-4.2632,0;-5.6375,-2.7638,0;-4.3342,-5.0139,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-4.3362,-2.0087,0;-3.0317,-4.2607,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-.4305,-1.7506,0;6.2055,1.1426,0;6.071,3.0086,0;

Duplicates CHEMBL102015

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102015.sdf

Formula	C₁₉H₁₆F₂NO₆PS
MW	455.37
InChIKey	DCYOPQUMFFTNAV-QEEWTRONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.7983
PSA	138.96
MR	106.333
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.89999
PM7_Total_Energy_ev	-5794.11673
PM7_Electronic_Energy_ev	-40620.23399
PM7_Dipole_Debye	4.95866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-1.751
PM7_COSMO_Area_square_ang	414.36
PM7_COSMO_Volue_cubic_ang	473.19
PM7_Electron_Affinity_ev	1.751
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.6305
PM7_Electronigativity_ev	5.6305
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	4.085904143575203
OPENEYE_Name	[[6-(benzylsulfonylcarbamoyl)-2-naphthyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3cc(ccc3c2)C(F)(F)P(=O)(O)O
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F)NS(=O)(=O)Cc1ccccc1
InChI	1/C19H16F2NO6PS/c20-19(21,29(24,25)26)17-9-8-14-10-16(7-6-15(14)11-17)18(23)22-30(27,28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)(H2,24,25,26)/f/h22,24-25H
InChI_3D	1S/C19H16F2NO6PS/c20-19(21,29(24,25)26)17-9-8-14-10-16(7-6-15(14)11-17)18(23)22-30(27,28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:1,2,3,7,8,4,6,5,9,10,11,18,15,12,13,14,16,17,19,27,28,20,21,22,25,26,23,24,29,30/E:(2,3)(4,5)(20,21)(24,25,26)(27,28)/F:1,2,3,7,8,4,6,5,9,10,11,18,15,12,13,14,16,17,19,27,28,20,21,25,26,22,23,24,29,30/E:(2,3)(4,5)(20,21)(24,25)(27,28)/CRV:30.6/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOFFPSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;s15;s16;s17;d17;;;;;;s19;s19;s19d22s25s26;s18s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s20;s25;s26;/rC:-5.1995,-4.0126,0;-5.2038,-3.0126,0;-4.3342,-4.5139,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-4.334,-2.5087,0;-3.4643,-4.0101,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-3.4598,-3.0049,0;3.4735,1.0079,0;-.8653,-.5012,0;-2.5945,-2.5037,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.705,2.8743,0;-2.2304,-1.1371,0;-1.228,-2.8678,0;5.7055,1.1425,0;6.0712,2.5086,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;-1.7292,-2.0025,0;-5.6321,-4.2632,0;-5.6375,-2.7638,0;-4.3342,-5.0139,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-4.3362,-2.0087,0;-3.0317,-4.2607,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-.4305,-1.7506,0;6.2055,1.1426,0;6.071,3.0086,0;
Duplicates	CHEMBL102015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102015.sdf