CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188350 (2530326)

Formula C₁₄H₁₁F₄N₃O₃S

MW 377.32

InChIKey JXBSAEFWOYMIHW-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

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 2.07

logP 4.7617

PSA 123.66

MR 81.015

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.90478

PM7_Total_Energy_ev -5352.8565

PM7_Electronic_Energy_ev -33494.82575

PM7_Dipole_Debye 6.8975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 339.13

PM7_COSMO_Volue_cubic_ang 373.48

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.295341636582431

OPENEYE_Name 4-amino-~{N}-[4-fluoro-3-(trifluoromethyl)phenyl]-3-sulfamoyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(F)(F)F)F)S(=O)(=O)N)N

Canonical_SMILES O=C(c1ccc(c(c1)S(=O)(=O)N)N)Nc1ccc(c(c1)C(F)(F)F)F

InChI 1/C14H11F4N3O3S/c15-10-3-2-8(6-9(10)14(16,17)18)21-13(22)7-1-4-11(19)12(5-7)25(20,23)24/h1-6H,19H2,(H,21,22)(H2,20,23,24)/f/h21H,20H2

InChI_3D 1S/C14H11F4N3O3S/c15-10-3-2-8(6-9(10)14(16,17)18)21-13(22)7-1-4-11(19)12(5-7)25(20,23)24/h1-6H,19H2,(H,21,22)(H2,20,23,24)

AuxInfo 1/1/N:1,3,4,2,5,6,7,9,8,11,10,12,13,14,21,22,23,24,15,16,17,18,19,20,25/E:(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNOOOFFFFSHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s6;s3d6;s2;s4d8;s5d10;s7;s8;s10;;s9s13;d13;;;s11;s14;s14;s14;s12s16d19d20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;4.3302,.495,0;5.2,-.0089,0;.8675,1.5027,0;3.4605,-1.0063,0;.8675,.4975,0;4.3303,-1.5102,0;3.4648,-.0063,0;-.8675,1.5027,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;4.3259,-2.5101,0;-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;6.0697,-1.5152,0;5.3259,-2.5145,0;3.3259,-2.5057,0;4.3215,-3.5101,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.3302,.995,0;5.6326,.2418,0;1.3012,1.7514,0;3.0268,-1.255,0;-2.8179,2.1219,0;-2.3871,2.8732,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;

Duplicates CHEMBL5188350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188350.sdf

Formula	C₁₄H₁₁F₄N₃O₃S
MW	377.32
InChIKey	JXBSAEFWOYMIHW-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
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	2.07
logP	4.7617
PSA	123.66
MR	81.015
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.90478
PM7_Total_Energy_ev	-5352.8565
PM7_Electronic_Energy_ev	-33494.82575
PM7_Dipole_Debye	6.8975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	339.13
PM7_COSMO_Volue_cubic_ang	373.48
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.295341636582431
OPENEYE_Name	4-amino-~{N}-[4-fluoro-3-(trifluoromethyl)phenyl]-3-sulfamoyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(F)(F)F)F)S(=O)(=O)N)N
Canonical_SMILES	O=C(c1ccc(c(c1)S(=O)(=O)N)N)Nc1ccc(c(c1)C(F)(F)F)F
InChI	1/C14H11F4N3O3S/c15-10-3-2-8(6-9(10)14(16,17)18)21-13(22)7-1-4-11(19)12(5-7)25(20,23)24/h1-6H,19H2,(H,21,22)(H2,20,23,24)/f/h21H,20H2
InChI_3D	1S/C14H11F4N3O3S/c15-10-3-2-8(6-9(10)14(16,17)18)21-13(22)7-1-4-11(19)12(5-7)25(20,23)24/h1-6H,19H2,(H,21,22)(H2,20,23,24)
AuxInfo	1/1/N:1,3,4,2,5,6,7,9,8,11,10,12,13,14,21,22,23,24,15,16,17,18,19,20,25/E:(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNOOOFFFFSHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s6;s3d6;s2;s4d8;s5d10;s7;s8;s10;;s9s13;d13;;;s11;s14;s14;s14;s12s16d19d20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;4.3302,.495,0;5.2,-.0089,0;.8675,1.5027,0;3.4605,-1.0063,0;.8675,.4975,0;4.3303,-1.5102,0;3.4648,-.0063,0;-.8675,1.5027,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;4.3259,-2.5101,0;-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;6.0697,-1.5152,0;5.3259,-2.5145,0;3.3259,-2.5057,0;4.3215,-3.5101,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.3302,.995,0;5.6326,.2418,0;1.3012,1.7514,0;3.0268,-1.255,0;-2.8179,2.1219,0;-2.3871,2.8732,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;
Duplicates	CHEMBL5188350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188350.sdf