CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187426_s0_p0 (2529338)

Formula C₁₃H₁₃BrClFN₂O₃

MW 379.61

InChIKey FBOWXUXSBCSQKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.6423

PSA 51.66

MR 78.461

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.79133

PM7_Total_Energy_ev -3983.65753

PM7_Electronic_Energy_ev -26578.01246

PM7_Dipole_Debye 8.7599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 316.71

PM7_COSMO_Volue_cubic_ang 367.08

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.1580969490670703

OPENEYE_Name (2~{R})-4-bromo-3-[(6-chloro-3-pyridyl)methyl-methyl-amino]-2-(2-fluoroethoxy)-2~{H}-furan-5-one

SMILES c1cc(ncc1CN(C2=C(C(=O)OC2OCCF)Br)C)Cl

Canonical_SMILES FCCO[C@@H]1OC(=O)C(=C1N(Cc1ccc(nc1)Cl)C)Br

InChI 1/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3

InChI_3D 1S/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:10,1,2,13,12,3,11,4,5,6,7,8,9,21,20,19,14,15,16,18,17/rA:34cCCCCCCCCCCCCCNNOOOFClBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;s7;;s4;;s12;s3d5;s7s10s11;d8;s8s9;s9s12;s13;s5;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.5698,.9897,0;3.4648,-.0063,0;4.5485,1.1948,0;4.3787,-.4161,0;2.5966,-1.505,0;1.7328,-.0038,0;5.9952,-1.5938,0;6.8035,-2.1826,0;0,2.0104,0;2.5981,-.505,0;4.955,2.1084,0;5.0514,.3301,0;5.187,-1.0049,0;7.6117,-2.7714,0;-1.735,2.0001,0;2.8277,1.66,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.1279,-.8486,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;5.7008,-1.9979,0;6.2897,-1.1896,0;6.5091,-2.5867,0;7.0979,-1.7785,0;

Duplicates CHEMBL5187426_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p0.sdf

Formula	C₁₃H₁₃BrClFN₂O₃
MW	379.61
InChIKey	FBOWXUXSBCSQKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.6423
PSA	51.66
MR	78.461
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.79133
PM7_Total_Energy_ev	-3983.65753
PM7_Electronic_Energy_ev	-26578.01246
PM7_Dipole_Debye	8.7599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	316.71
PM7_COSMO_Volue_cubic_ang	367.08
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.1580969490670703
OPENEYE_Name	(2~{R})-4-bromo-3-[(6-chloro-3-pyridyl)methyl-methyl-amino]-2-(2-fluoroethoxy)-2~{H}-furan-5-one
SMILES	c1cc(ncc1CN(C2=C(C(=O)OC2OCCF)Br)C)Cl
Canonical_SMILES	FCCO[C@@H]1OC(=O)C(=C1N(Cc1ccc(nc1)Cl)C)Br
InChI	1/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3
InChI_3D	1S/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:10,1,2,13,12,3,11,4,5,6,7,8,9,21,20,19,14,15,16,18,17/rA:34cCCCCCCCCCCCCCNNOOOFClBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;s7;;s4;;s12;s3d5;s7s10s11;d8;s8s9;s9s12;s13;s5;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.5698,.9897,0;3.4648,-.0063,0;4.5485,1.1948,0;4.3787,-.4161,0;2.5966,-1.505,0;1.7328,-.0038,0;5.9952,-1.5938,0;6.8035,-2.1826,0;0,2.0104,0;2.5981,-.505,0;4.955,2.1084,0;5.0514,.3301,0;5.187,-1.0049,0;7.6117,-2.7714,0;-1.735,2.0001,0;2.8277,1.66,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.1279,-.8486,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;5.7008,-1.9979,0;6.2897,-1.1896,0;6.5091,-2.5867,0;7.0979,-1.7785,0;
Duplicates	CHEMBL5187426_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p0.sdf