CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187236 (2529132)

Formula C₂₃H₁₉F₃N₂O₄S

MW 476.47

InChIKey ZSHKQTNLKIYYJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 6.5647

PSA 84.09

MR 115.488

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.75638

PM7_Total_Energy_ev -6207.54223

PM7_Electronic_Energy_ev -50425.18757

PM7_Dipole_Debye 3.62862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 427.99

PM7_COSMO_Volue_cubic_ang 522.28

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.5624590635268345

OPENEYE_Name indan-4-yl ~{N}-anilino-~{N}-[4-(trifluoromethyl)phenyl]sulfonyl-carbamate

SMILES c1ccc(cc1)NN(C(=O)Oc2cccc3c2CCC3)S(=O)(=O)c4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C(N(S(=O)(=O)c1ccc(cc1)C(F)(F)F)Nc1ccccc1)Oc1cccc2c1CCC2

InChI 1/C23H19F3N2O4S/c24-23(25,26)17-12-14-19(15-13-17)33(30,31)28(27-18-8-2-1-3-9-18)22(29)32-21-11-5-7-16-6-4-10-20(16)21/h1-3,5,7-9,11-15,27H,4,6,10H2

InChI_3D 1S/C23H19F3N2O4S/c24-23(25,26)17-12-14-19(15-13-17)33(30,31)28(27-18-8-2-1-3-9-18)22(29)32-21-11-5-7-16-6-4-10-20(16)21/h1-3,5,7-9,11-15,27H,4,6,10H2

AuxInfo 1/0/N:1,2,3,22,4,20,5,8,9,21,10,6,7,11,12,13,15,16,18,14,17,19,23,30,31,32,24,25,26,27,28,29,33/E:(2,3)(8,9)(12,13)(14,15)(24,25,26)(30,31)/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;s5;d13;s6d7;d8s9;d10s14;s11d12;;s13;s14;s20s21;s15;s16;s19s24;d19;;;s17s19;s23;s23;s23;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s24;/rC:-4.1213,-2.6207,0;-3.2564,-2.1186,0;-4.1248,-3.6207,0;;.868,.5079,0;3.476,-5.0103,0;2.6077,-6.5124,0;-2.3862,-2.6217,0;-3.2545,-4.1238,0;0,-1.0058,0;2.6058,-4.5073,0;1.7374,-6.0093,0;1.736,0,0;1.736,-1.0071,0;3.4725,-6.0104,0;-2.3808,-3.6269,0;.868,-1.5037,0;1.7321,-5.0042,0;.0011,-3.0032,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.3383,-6.5109,0;-.8657,-4.5027,0;.0006,-4.0032,0;-.8646,-2.5027,0;1.3668,-3.638,0;.3658,-5.3694,0;.8674,-2.5037,0;3.8378,-7.3766,0;4.8388,-5.6451,0;5.204,-7.0113,0;.8663,-4.5037,0;-4.5542,-2.3704,0;-3.2568,-1.6186,0;-4.5583,-3.8698,0;-.4337,.2487,0;.868,1.0079,0;3.9095,-4.7612,0;2.6081,-7.0124,0;-1.9537,-2.3707,0;-3.2563,-4.6238,0;-.4327,-1.2564,0;2.6075,-4.0073,0;1.305,-6.2604,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.866,-5.0027,0;

Duplicates CHEMBL5187236

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187236.sdf

Formula	C₂₃H₁₉F₃N₂O₄S
MW	476.47
InChIKey	ZSHKQTNLKIYYJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	6.5647
PSA	84.09
MR	115.488
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.75638
PM7_Total_Energy_ev	-6207.54223
PM7_Electronic_Energy_ev	-50425.18757
PM7_Dipole_Debye	3.62862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	427.99
PM7_COSMO_Volue_cubic_ang	522.28
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.5624590635268345
OPENEYE_Name	indan-4-yl ~{N}-anilino-~{N}-[4-(trifluoromethyl)phenyl]sulfonyl-carbamate
SMILES	c1ccc(cc1)NN(C(=O)Oc2cccc3c2CCC3)S(=O)(=O)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C(N(S(=O)(=O)c1ccc(cc1)C(F)(F)F)Nc1ccccc1)Oc1cccc2c1CCC2
InChI	1/C23H19F3N2O4S/c24-23(25,26)17-12-14-19(15-13-17)33(30,31)28(27-18-8-2-1-3-9-18)22(29)32-21-11-5-7-16-6-4-10-20(16)21/h1-3,5,7-9,11-15,27H,4,6,10H2
InChI_3D	1S/C23H19F3N2O4S/c24-23(25,26)17-12-14-19(15-13-17)33(30,31)28(27-18-8-2-1-3-9-18)22(29)32-21-11-5-7-16-6-4-10-20(16)21/h1-3,5,7-9,11-15,27H,4,6,10H2
AuxInfo	1/0/N:1,2,3,22,4,20,5,8,9,21,10,6,7,11,12,13,15,16,18,14,17,19,23,30,31,32,24,25,26,27,28,29,33/E:(2,3)(8,9)(12,13)(14,15)(24,25,26)(30,31)/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;s5;d13;s6d7;d8s9;d10s14;s11d12;;s13;s14;s20s21;s15;s16;s19s24;d19;;;s17s19;s23;s23;s23;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s24;/rC:-4.1213,-2.6207,0;-3.2564,-2.1186,0;-4.1248,-3.6207,0;;.868,.5079,0;3.476,-5.0103,0;2.6077,-6.5124,0;-2.3862,-2.6217,0;-3.2545,-4.1238,0;0,-1.0058,0;2.6058,-4.5073,0;1.7374,-6.0093,0;1.736,0,0;1.736,-1.0071,0;3.4725,-6.0104,0;-2.3808,-3.6269,0;.868,-1.5037,0;1.7321,-5.0042,0;.0011,-3.0032,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.3383,-6.5109,0;-.8657,-4.5027,0;.0006,-4.0032,0;-.8646,-2.5027,0;1.3668,-3.638,0;.3658,-5.3694,0;.8674,-2.5037,0;3.8378,-7.3766,0;4.8388,-5.6451,0;5.204,-7.0113,0;.8663,-4.5037,0;-4.5542,-2.3704,0;-3.2568,-1.6186,0;-4.5583,-3.8698,0;-.4337,.2487,0;.868,1.0079,0;3.9095,-4.7612,0;2.6081,-7.0124,0;-1.9537,-2.3707,0;-3.2563,-4.6238,0;-.4327,-1.2564,0;2.6075,-4.0073,0;1.305,-6.2604,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.866,-5.0027,0;
Duplicates	CHEMBL5187236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187236.sdf