CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193820 (2536371)

Formula C₁₄H₁₂F₃N₃O₃S

MW 359.33

InChIKey RLCJNRRDMJQHSR-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.3295

PSA 123.66

MR 80.895

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.95618

PM7_Total_Energy_ev -4900.15182

PM7_Electronic_Energy_ev -31127.12661

PM7_Dipole_Debye 6.54426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 333.2

PM7_COSMO_Volue_cubic_ang 365.46

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 3.0790176023115934

OPENEYE_Name 4-amino-2-methyl-5-sulfamoyl-~{N}-(3,4,5-trifluorophenyl)benzamide

SMILES c1c(c(cc(c1S(=O)(=O)N)N)C)C(=O)Nc2cc(c(c(c2)F)F)F

Canonical_SMILES O=C(c1cc(c(cc1C)N)S(=O)(=O)N)Nc1cc(F)c(c(c1)F)F

InChI 1/C14H12F3N3O3S/c1-6-2-11(18)12(24(19,22)23)5-8(6)14(21)20-7-3-9(15)13(17)10(16)4-7/h2-5H,18H2,1H3,(H,20,21)(H2,19,22,23)/f/h20H,19H2

InChI_3D 1S/C14H12F3N3O3S/c1-6-2-11(18)12(24(19,22)23)5-8(6)14(21)20-7-3-9(15)13(17)10(16)4-7/h2-5H,18H2,1H3,(H,20,21)(H2,19,22,23)

AuxInfo 1/1/N:14,2,3,4,1,6,8,5,9,10,7,12,11,13,21,22,23,15,16,17,18,19,20,24/E:(3,4)(9,10)(15,16)(22,23)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:;;;d1;d2s5;s2;d3s4;s3;d4;d9s10;s1d7;s5;s6;s7;;s8s13;d13;;;s9;s10;s11;s12s16d19d20;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;4.3302,.495,0;3.4605,-1.0063,0;.8675,.4975,0;;-.8675,1.5027,0;3.4648,-.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;0,-1,0;-2.3856,2.3732,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;6.0652,.4924,0;4.3259,-2.5101,0;6.0697,-1.5152,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;4.3302,.995,0;3.0268,-1.255,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.8179,2.1219,0;-2.3871,2.8732,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;

Duplicates CHEMBL5193820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193820.sdf

Formula	C₁₄H₁₂F₃N₃O₃S
MW	359.33
InChIKey	RLCJNRRDMJQHSR-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.3295
PSA	123.66
MR	80.895
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.95618
PM7_Total_Energy_ev	-4900.15182
PM7_Electronic_Energy_ev	-31127.12661
PM7_Dipole_Debye	6.54426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	333.2
PM7_COSMO_Volue_cubic_ang	365.46
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	3.0790176023115934
OPENEYE_Name	4-amino-2-methyl-5-sulfamoyl-~{N}-(3,4,5-trifluorophenyl)benzamide
SMILES	c1c(c(cc(c1S(=O)(=O)N)N)C)C(=O)Nc2cc(c(c(c2)F)F)F
Canonical_SMILES	O=C(c1cc(c(cc1C)N)S(=O)(=O)N)Nc1cc(F)c(c(c1)F)F
InChI	1/C14H12F3N3O3S/c1-6-2-11(18)12(24(19,22)23)5-8(6)14(21)20-7-3-9(15)13(17)10(16)4-7/h2-5H,18H2,1H3,(H,20,21)(H2,19,22,23)/f/h20H,19H2
InChI_3D	1S/C14H12F3N3O3S/c1-6-2-11(18)12(24(19,22)23)5-8(6)14(21)20-7-3-9(15)13(17)10(16)4-7/h2-5H,18H2,1H3,(H,20,21)(H2,19,22,23)
AuxInfo	1/1/N:14,2,3,4,1,6,8,5,9,10,7,12,11,13,21,22,23,15,16,17,18,19,20,24/E:(3,4)(9,10)(15,16)(22,23)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:;;;d1;d2s5;s2;d3s4;s3;d4;d9s10;s1d7;s5;s6;s7;;s8s13;d13;;;s9;s10;s11;s12s16d19d20;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;4.3302,.495,0;3.4605,-1.0063,0;.8675,.4975,0;;-.8675,1.5027,0;3.4648,-.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;0,-1,0;-2.3856,2.3732,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;6.0652,.4924,0;4.3259,-2.5101,0;6.0697,-1.5152,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;4.3302,.995,0;3.0268,-1.255,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.8179,2.1219,0;-2.3871,2.8732,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;
Duplicates	CHEMBL5193820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193820.sdf