CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110846 (11741)

Formula C₁₈H₁₅F₄NO₂S

MW 385.38

InChIKey LVXZYVWYUMVRQY-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 6.3677

PSA 68.54

MR 90.0734

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.46726

PM7_Total_Energy_ev -5229.8735

PM7_Electronic_Energy_ev -35492.68514

PM7_Dipole_Debye 5.20229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 353.14

PM7_COSMO_Volue_cubic_ang 405.3

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.465

PM7_Electronigativity_ev 5.465

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.575936901340996

OPENEYE_Name 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide

SMILES c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)F)C(F)(F)F

Canonical_SMILES Fc1cc(ccc1C(F)(F)F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C18H15F4NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h4-10H,1-3H2,(H2,23,24,25)/f/h23H2

InChI_3D 1S/C18H15F4NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h4-10H,1-3H2,(H2,23,24,25)

AuxInfo 1/1/N:17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,10,11,18,22,23,24,25,19,20,21,26/E:(4,5)(7,8)(20,21,22)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCCNOOFFFFSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;s10;;;;s11;s18;s18;s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;s19;/rC:;.7449,-3.1468,0;-.4144,-1.856,0;-.8675,.4975,0;-.003,-3.8185,0;-1.1623,-2.5277,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-1.735,2.0001,0;-2.4483,-4.8487,0;-1.0362,-4.9245,0;-2.3725,-3.4365,0;0,3.0104,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;-1.7043,-4.1805,0;0,-.5,0;1.2204,-3.3013,0;-.5171,-1.3667,0;-1.3001,.2469,0;.1018,-4.3074,0;-1.6372,-2.3712,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-2.345,-5.3379,0;-2.9237,-4.6936,0;

Duplicates CHEMBL110846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110846.sdf

Formula	C₁₈H₁₅F₄NO₂S
MW	385.38
InChIKey	LVXZYVWYUMVRQY-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	6.3677
PSA	68.54
MR	90.0734
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.46726
PM7_Total_Energy_ev	-5229.8735
PM7_Electronic_Energy_ev	-35492.68514
PM7_Dipole_Debye	5.20229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	353.14
PM7_COSMO_Volue_cubic_ang	405.3
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.465
PM7_Electronigativity_ev	5.465
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.575936901340996
OPENEYE_Name	4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)F)C(F)(F)F
Canonical_SMILES	Fc1cc(ccc1C(F)(F)F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C18H15F4NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h4-10H,1-3H2,(H2,23,24,25)/f/h23H2
InChI_3D	1S/C18H15F4NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h4-10H,1-3H2,(H2,23,24,25)
AuxInfo	1/1/N:17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,10,11,18,22,23,24,25,19,20,21,26/E:(4,5)(7,8)(20,21,22)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCCNOOFFFFSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;s10;;;;s11;s18;s18;s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;s19;/rC:;.7449,-3.1468,0;-.4144,-1.856,0;-.8675,.4975,0;-.003,-3.8185,0;-1.1623,-2.5277,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-1.735,2.0001,0;-2.4483,-4.8487,0;-1.0362,-4.9245,0;-2.3725,-3.4365,0;0,3.0104,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;-1.7043,-4.1805,0;0,-.5,0;1.2204,-3.3013,0;-.5171,-1.3667,0;-1.3001,.2469,0;.1018,-4.3074,0;-1.6372,-2.3712,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-2.345,-5.3379,0;-2.9237,-4.6936,0;
Duplicates	CHEMBL110846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110846.sdf