CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3760 (1497)

Formula C₁₅H₁₃ClFN₅O₅S

MW 429.81

InChIKey BIKACRYIQSLICJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.0567

PSA 133.16

MR 95.4422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.16181

PM7_Total_Energy_ev -5331.82047

PM7_Electronic_Energy_ev -40949.01329

PM7_Dipole_Debye 6.10734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 366.35

PM7_COSMO_Volue_cubic_ang 440.04

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -5.586

PM7_Electronigativity_ev 5.586

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 3.712921941932413

OPENEYE_Name methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate

SMILES c1cc(c(c(c1)Cl)NS(=O)(=O)c2nc3cc(nc(n3n2)OCC)F)C(=O)OC

Canonical_SMILES CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC

InChI 1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3

InChI_3D 1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3

AuxInfo 1/0/N:13,14,15,1,2,3,9,4,6,10,7,5,12,8,11,28,26,18,16,17,20,19,21,22,23,25,24,27/E:(24,25)/CRV:28.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOFSClHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;d9;;s4;;;s13;d7s8;d8;s10d11;s7s11s17;s5;d12;;;s11s15;s12s14;s10;s8s20d22d23;s6;s1;s2;s3;s9;s13;s13;s13;s14;s14;s14;s15;s15;s20;/rC:7.1713,-3.7509,0;7.6662,-2.882,0;6.1661,-3.754,0;7.1661,-2.016,0;6.1609,-2.019,0;5.6558,-2.888,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;7.6647,-1.1491,0;2.5989,-3.5047,0;9.1634,-.2808,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,-1.0071,0;5.2858,-.5035,0;7.1634,-.2839,0;4.2857,.4965,0;4.2859,-1.5035,0;.8674,-2.5037,0;8.6647,-1.1476,0;-.8675,.4975,0;4.2858,-.5035,0;4.6558,-2.891,0;7.4232,-4.1828,0;8.1662,-2.8804,0;5.9187,-4.1885,0;.868,1.0079,0;2.3487,-3.9375,0;2.8492,-3.0718,0;3.0318,-3.7549,0;9.5968,-.5301,0;8.73,-.0315,0;9.4127,.1526,0;1.4829,-3.4371,0;1.9834,-2.5713,0;5.5358,-.0705,0;

Duplicates ChEBI3760

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3760.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3760.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3760.sdf

Formula	C₁₅H₁₃ClFN₅O₅S
MW	429.81
InChIKey	BIKACRYIQSLICJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.0567
PSA	133.16
MR	95.4422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.16181
PM7_Total_Energy_ev	-5331.82047
PM7_Electronic_Energy_ev	-40949.01329
PM7_Dipole_Debye	6.10734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	366.35
PM7_COSMO_Volue_cubic_ang	440.04
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-5.586
PM7_Electronigativity_ev	5.586
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	3.712921941932413
OPENEYE_Name	methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate
SMILES	c1cc(c(c(c1)Cl)NS(=O)(=O)c2nc3cc(nc(n3n2)OCC)F)C(=O)OC
Canonical_SMILES	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC
InChI	1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
InChI_3D	1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
AuxInfo	1/0/N:13,14,15,1,2,3,9,4,6,10,7,5,12,8,11,28,26,18,16,17,20,19,21,22,23,25,24,27/E:(24,25)/CRV:28.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOFSClHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;d9;;s4;;;s13;d7s8;d8;s10d11;s7s11s17;s5;d12;;;s11s15;s12s14;s10;s8s20d22d23;s6;s1;s2;s3;s9;s13;s13;s13;s14;s14;s14;s15;s15;s20;/rC:7.1713,-3.7509,0;7.6662,-2.882,0;6.1661,-3.754,0;7.1661,-2.016,0;6.1609,-2.019,0;5.6558,-2.888,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;7.6647,-1.1491,0;2.5989,-3.5047,0;9.1634,-.2808,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,-1.0071,0;5.2858,-.5035,0;7.1634,-.2839,0;4.2857,.4965,0;4.2859,-1.5035,0;.8674,-2.5037,0;8.6647,-1.1476,0;-.8675,.4975,0;4.2858,-.5035,0;4.6558,-2.891,0;7.4232,-4.1828,0;8.1662,-2.8804,0;5.9187,-4.1885,0;.868,1.0079,0;2.3487,-3.9375,0;2.8492,-3.0718,0;3.0318,-3.7549,0;9.5968,-.5301,0;8.73,-.0315,0;9.4127,.1526,0;1.4829,-3.4371,0;1.9834,-2.5713,0;5.5358,-.0705,0;
Duplicates	ChEBI3760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3760.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3760.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3760.sdf