CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194531 (2537146)

Formula C₁₅H₁₀F₃NO₆S

MW 389.31

InChIKey NLCGNHFQKPQIDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.5428

PSA 98.36

MR 83.026

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.38499

PM7_Total_Energy_ev -5508.00568

PM7_Electronic_Energy_ev -37574.62608

PM7_Dipole_Debye 4.49008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.432

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 318.7

PM7_COSMO_Volue_cubic_ang 379.9

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 10.432

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -6.0215

PM7_Electronigativity_ev 6.0215

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 4.110470723274005

OPENEYE_Name 4-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione

SMILES c1cc(ccc1OC(F)(F)F)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3

Canonical_SMILES FC(Oc1ccc(cc1)S(=O)(=O)N1C(=O)CO[C@@]21C=CC(=O)C=C2)(F)F

InChI 1/C15H10F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-13(21)9-24-14(19)7-5-10(20)6-8-14/h1-8H,9H2

InChI_3D 1S/C15H10F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-13(21)9-24-14(19)7-5-10(20)6-8-14/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,13,11,5,6,12,14,15,23,24,25,16,17,18,19,20,21,22,26/E:(1,2)(3,4)(5,6)(7,8)(16,17,18)(22,23)/CRV:26.6/rA:36nCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;s9s10;;s12s14;d11;d12;;;s13s14;s5s15;s15;s15;s15;s6s16d19d20;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;/rC:.4939,-4.6152,0;2.1467,-5.143,0;.7997,-3.6576,0;2.4525,-4.1854,0;1.169,-5.353,0;1.7805,-3.4379,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;1.3095,-7.7598,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;.6366,-7.0201,0;2.0493,-7.0869,0;.5698,-8.4327,0;1.9824,-8.4996,0;2.0847,-2.4853,0;.0055,-4.7224,0;2.4826,-5.5133,0;.4621,-3.2888,0;2.9413,-4.0804,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;

Duplicates CHEMBL5194531

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194531.sdf

Formula	C₁₅H₁₀F₃NO₆S
MW	389.31
InChIKey	NLCGNHFQKPQIDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.5428
PSA	98.36
MR	83.026
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.38499
PM7_Total_Energy_ev	-5508.00568
PM7_Electronic_Energy_ev	-37574.62608
PM7_Dipole_Debye	4.49008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.432
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	318.7
PM7_COSMO_Volue_cubic_ang	379.9
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	10.432
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-6.0215
PM7_Electronigativity_ev	6.0215
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	4.110470723274005
OPENEYE_Name	4-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1cc(ccc1OC(F)(F)F)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3
Canonical_SMILES	FC(Oc1ccc(cc1)S(=O)(=O)N1C(=O)CO[C@@]21C=CC(=O)C=C2)(F)F
InChI	1/C15H10F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-13(21)9-24-14(19)7-5-10(20)6-8-14/h1-8H,9H2
InChI_3D	1S/C15H10F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-13(21)9-24-14(19)7-5-10(20)6-8-14/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,13,11,5,6,12,14,15,23,24,25,16,17,18,19,20,21,22,26/E:(1,2)(3,4)(5,6)(7,8)(16,17,18)(22,23)/CRV:26.6/rA:36nCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;s9s10;;s12s14;d11;d12;;;s13s14;s5s15;s15;s15;s15;s6s16d19d20;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;/rC:.4939,-4.6152,0;2.1467,-5.143,0;.7997,-3.6576,0;2.4525,-4.1854,0;1.169,-5.353,0;1.7805,-3.4379,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;1.3095,-7.7598,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;.6366,-7.0201,0;2.0493,-7.0869,0;.5698,-8.4327,0;1.9824,-8.4996,0;2.0847,-2.4853,0;.0055,-4.7224,0;2.4826,-5.5133,0;.4621,-3.2888,0;2.9413,-4.0804,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;
Duplicates	CHEMBL5194531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194531.sdf