CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187103 (2528995)

Formula C₁₅H₁₁F₃N₄O₄S

MW 400.34

InChIKey BBAQWSLNAGBJKQ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.1963

PSA 117.71

MR 86.8344

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.886

PM7_Total_Energy_ev -5488.54857

PM7_Electronic_Energy_ev -36319.75572

PM7_Dipole_Debye 5.03746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 359.54

PM7_COSMO_Volue_cubic_ang 395.96

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.6191875721061404

OPENEYE_Name [4-[1-[2-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl] sulfamate

SMILES c1ccc(c(c1)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N)OC(F)(F)F

Canonical_SMILES FC(Oc1ccccc1n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N)(F)F

InChI 1/C15H11F3N4O4S/c16-15(17,18)25-14-4-2-1-3-13(14)22-9-12(20-21-22)10-5-7-11(8-6-10)26-27(19,23)24/h1-9H,(H2,19,23,24)/f/h19H2

InChI_3D 1S/C15H11F3N4O4S/c16-15(17,18)25-14-4-2-1-3-13(14)22-9-12(20-21-22)10-5-7-11(8-6-10)26-27(19,23)24/h1-9H,(H2,19,23,24)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,12,14,11,13,15,24,25,26,19,16,17,18,20,21,22,23,27/E:(5,6)(7,8)(16,17,18)(23,24)/F:m/E:m/CRV:27.6/rA:38nCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;s7d8;d6s11;d9s10;;s14;d16;s9s11s17;;;;s13s15;s12;s15;s15;s15;s19d20d21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;/rC:-.0686,3.0895,0;.7938,3.5959,0;.1259,-2.673,0;-1.2765,-1.6513,0;-.067,2.0895,0;1.6665,3.0972,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;1.677,2.0921,0;.3065,-.9518,0;4.0602,1.7278,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;3.1964,1.2239,0;-2.4966,-4.7994,0;3.5563,2.5916,0;4.5641,.864,0;4.924,2.2317,0;-2.0911,-5.7134,0;-.5027,3.3376,0;.7908,4.0959,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4993,1.8382,0;2.0977,3.3504,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5187103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187103.sdf

Formula	C₁₅H₁₁F₃N₄O₄S
MW	400.34
InChIKey	BBAQWSLNAGBJKQ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.1963
PSA	117.71
MR	86.8344
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.886
PM7_Total_Energy_ev	-5488.54857
PM7_Electronic_Energy_ev	-36319.75572
PM7_Dipole_Debye	5.03746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	359.54
PM7_COSMO_Volue_cubic_ang	395.96
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.6191875721061404
OPENEYE_Name	[4-[1-[2-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl] sulfamate
SMILES	c1ccc(c(c1)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccccc1n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N)(F)F
InChI	1/C15H11F3N4O4S/c16-15(17,18)25-14-4-2-1-3-13(14)22-9-12(20-21-22)10-5-7-11(8-6-10)26-27(19,23)24/h1-9H,(H2,19,23,24)/f/h19H2
InChI_3D	1S/C15H11F3N4O4S/c16-15(17,18)25-14-4-2-1-3-13(14)22-9-12(20-21-22)10-5-7-11(8-6-10)26-27(19,23)24/h1-9H,(H2,19,23,24)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,12,14,11,13,15,24,25,26,19,16,17,18,20,21,22,23,27/E:(5,6)(7,8)(16,17,18)(23,24)/F:m/E:m/CRV:27.6/rA:38nCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;s7d8;d6s11;d9s10;;s14;d16;s9s11s17;;;;s13s15;s12;s15;s15;s15;s19d20d21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;/rC:-.0686,3.0895,0;.7938,3.5959,0;.1259,-2.673,0;-1.2765,-1.6513,0;-.067,2.0895,0;1.6665,3.0972,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;1.677,2.0921,0;.3065,-.9518,0;4.0602,1.7278,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;3.1964,1.2239,0;-2.4966,-4.7994,0;3.5563,2.5916,0;4.5641,.864,0;4.924,2.2317,0;-2.0911,-5.7134,0;-.5027,3.3376,0;.7908,4.0959,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4993,1.8382,0;2.0977,3.3504,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5187103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187103.sdf