CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103942 (4064)

Formula C₁₈H₁₄F₂NO₆PS

MW 441.35

InChIKey YZJCHIWQQASCGY-FFXSCOAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

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 3.03

logP 4.6572

PSA 138.96

MR 100.69

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.7571

PM7_Total_Energy_ev -5644.12477

PM7_Electronic_Energy_ev -39037.91875

PM7_Dipole_Debye 4.72764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.691

PM7_COSMO_Area_square_ang 393.65

PM7_COSMO_Volue_cubic_ang 449.97

PM7_Electron_Affinity_ev 1.691

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.5775

PM7_Electronigativity_ev 5.5775

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 4.002123536601055

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

SMILES c1ccc(cc1)S(=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)c1ccccc1

InChI 1/C18H14F2NO6PS/c19-18(20,28(23,24)25)15-9-8-12-10-14(7-6-13(12)11-15)17(22)21-29(26,27)16-4-2-1-3-5-16/h1-11H,(H,21,22)(H2,23,24,25)/f/h21,23-24H

InChI_3D 1S/C18H14F2NO6PS/c19-18(20,28(23,24)25)15-9-8-12-10-14(7-6-13(12)11-15)17(22)21-29(26,27)16-4-2-1-3-5-16/h1-11H,(H,21,22)(H2,23,24,25)

AuxInfo 1/1/N:1,2,3,8,9,4,6,5,7,10,11,12,13,14,15,16,17,18,26,27,19,20,21,24,25,22,23,28,29/E:(2,3)(4,5)(19,20)(23,24,25)(26,27)/F:1,2,3,8,9,4,6,5,7,10,11,12,13,14,15,16,17,18,26,27,19,20,24,25,21,22,23,28,29/E:(2,3)(4,5)(19,20)(23,24)(26,27)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOOFFPSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;s17;d17;;;;;;s18;s18;s18d21s24s25;s16s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s25;/rC:-4.3341,-3.5114,0;-4.3385,-2.5113,0;-3.4688,-4.0127,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-3.4687,-2.0075,0;-2.599,-3.5088,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.5945,-2.5037,0;-.8653,-.5012,0;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;-4.7668,-3.762,0;-4.7722,-2.2626,0;-3.4689,-4.5127,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.4708,-1.5075,0;-2.1664,-3.7595,0;.8677,-.9978,0;2.5999,2.0124,0;-.4305,-1.7506,0;6.2055,1.1426,0;6.071,3.0086,0;

Duplicates CHEMBL103942

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103942.sdf

Formula	C₁₈H₁₄F₂NO₆PS
MW	441.35
InChIKey	YZJCHIWQQASCGY-FFXSCOAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
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	3.03
logP	4.6572
PSA	138.96
MR	100.69
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.7571
PM7_Total_Energy_ev	-5644.12477
PM7_Electronic_Energy_ev	-39037.91875
PM7_Dipole_Debye	4.72764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.691
PM7_COSMO_Area_square_ang	393.65
PM7_COSMO_Volue_cubic_ang	449.97
PM7_Electron_Affinity_ev	1.691
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.5775
PM7_Electronigativity_ev	5.5775
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	4.002123536601055
OPENEYE_Name	[[6-(benzenesulfonylcarbamoyl)-2-naphthyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc(cc1)S(=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)c1ccccc1
InChI	1/C18H14F2NO6PS/c19-18(20,28(23,24)25)15-9-8-12-10-14(7-6-13(12)11-15)17(22)21-29(26,27)16-4-2-1-3-5-16/h1-11H,(H,21,22)(H2,23,24,25)/f/h21,23-24H
InChI_3D	1S/C18H14F2NO6PS/c19-18(20,28(23,24)25)15-9-8-12-10-14(7-6-13(12)11-15)17(22)21-29(26,27)16-4-2-1-3-5-16/h1-11H,(H,21,22)(H2,23,24,25)
AuxInfo	1/1/N:1,2,3,8,9,4,6,5,7,10,11,12,13,14,15,16,17,18,26,27,19,20,21,24,25,22,23,28,29/E:(2,3)(4,5)(19,20)(23,24,25)(26,27)/F:1,2,3,8,9,4,6,5,7,10,11,12,13,14,15,16,17,18,26,27,19,20,24,25,21,22,23,28,29/E:(2,3)(4,5)(19,20)(23,24)(26,27)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOOFFPSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;s17;d17;;;;;;s18;s18;s18d21s24s25;s16s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s25;/rC:-4.3341,-3.5114,0;-4.3385,-2.5113,0;-3.4688,-4.0127,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-3.4687,-2.0075,0;-2.599,-3.5088,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.5945,-2.5037,0;-.8653,-.5012,0;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;-4.7668,-3.762,0;-4.7722,-2.2626,0;-3.4689,-4.5127,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.4708,-1.5075,0;-2.1664,-3.7595,0;.8677,-.9978,0;2.5999,2.0124,0;-.4305,-1.7506,0;6.2055,1.1426,0;6.071,3.0086,0;
Duplicates	CHEMBL103942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103942.sdf