CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14977 (12156)

Formula C₁₄H₁₄ClF₅N₄O₂S

MW 432.8

InChIKey DCXFIOLWWRXEQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.4641

PSA 87.97

MR 90.365

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.72823

PM7_Total_Energy_ev -6015.0027

PM7_Electronic_Energy_ev -41373.16145

PM7_Dipole_Debye 4.36064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 374.2

PM7_COSMO_Volue_cubic_ang 433.35

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.521

PM7_Electronigativity_ev 5.521

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.812086168084042

OPENEYE_Name (4~{R})-4-(2-chloro-2,2-difluoro-ethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

SMILES c1(c(n2c(n1)sc(n2)COC)CN3C(=O)CC(C3)CC(F)(F)Cl)C(F)(F)F

Canonical_SMILES COCc1nn2c(s1)nc(c2CN1C[C@H](CC1=O)CC(Cl)(F)F)C(F)(F)F

InChI 1/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3

InChI_3D 1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:9,6,12,7,10,11,8,2,5,4,1,3,14,13,27,24,25,21,22,23,15,16,18,17,19,20,26/E:(16,17)(18,19,20)/rA:41cCCCCCCCCCCCCCCNNNNOOFFFFFSClHHHHHHHHHHHHHH/rB:d1;;;;s4;;s6s7;;s2;s5;s8;s1;s12;s1d3;d5;s2s3s16;s4s7s10;d4;s9s11;s13;s13;s13;s14;s14;s3s5;s14;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;.5842,-.8118,0;1.5413,.493,0;-.9947,-3.0177,0;3.0782,-.0149,0;-1.0034,-4.0176,0;.5427,-3.5276,0;-.0528,-4.3329,0;6.0782,-.0298,0;.2709,-1.7614,0;4.0782,-.0199,0;1.456,-5.2195,0;-1,.0045,0;2.3181,-5.7261,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;-.0425,-2.7111,0;-1.8004,-2.4254,0;5.0782,-.0249,0;-1.0045,-.9955,0;-.9955,1.0045,0;-2,.0091,0;2.8248,-4.864,0;1.8115,-6.5883,0;2.4944,.797,0;3.1803,-6.2328,0;-1.1108,-4.506,0;-1.5002,-3.9615,0;.9167,-3.1957,0;.9117,-3.8651,0;-.2593,-4.7882,0;6.0807,.4702,0;6.0757,-.5298,0;6.5782,-.0323,0;.7457,-1.9181,0;-.204,-1.6048,0;4.0807,.4801,0;4.0757,-.5199,0;1.7093,-4.7884,0;1.2026,-5.6506,0;

Duplicates DB14977

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14977.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14977.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14977.sdf

Formula	C₁₄H₁₄ClF₅N₄O₂S
MW	432.8
InChIKey	DCXFIOLWWRXEQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.4641
PSA	87.97
MR	90.365
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.72823
PM7_Total_Energy_ev	-6015.0027
PM7_Electronic_Energy_ev	-41373.16145
PM7_Dipole_Debye	4.36064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	374.2
PM7_COSMO_Volue_cubic_ang	433.35
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.521
PM7_Electronigativity_ev	5.521
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.812086168084042
OPENEYE_Name	(4~{R})-4-(2-chloro-2,2-difluoro-ethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILES	c1(c(n2c(n1)sc(n2)COC)CN3C(=O)CC(C3)CC(F)(F)Cl)C(F)(F)F
Canonical_SMILES	COCc1nn2c(s1)nc(c2CN1C[C@H](CC1=O)CC(Cl)(F)F)C(F)(F)F
InChI	1/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3
InChI_3D	1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:9,6,12,7,10,11,8,2,5,4,1,3,14,13,27,24,25,21,22,23,15,16,18,17,19,20,26/E:(16,17)(18,19,20)/rA:41cCCCCCCCCCCCCCCNNNNOOFFFFFSClHHHHHHHHHHHHHH/rB:d1;;;;s4;;s6s7;;s2;s5;s8;s1;s12;s1d3;d5;s2s3s16;s4s7s10;d4;s9s11;s13;s13;s13;s14;s14;s3s5;s14;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;.5842,-.8118,0;1.5413,.493,0;-.9947,-3.0177,0;3.0782,-.0149,0;-1.0034,-4.0176,0;.5427,-3.5276,0;-.0528,-4.3329,0;6.0782,-.0298,0;.2709,-1.7614,0;4.0782,-.0199,0;1.456,-5.2195,0;-1,.0045,0;2.3181,-5.7261,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;-.0425,-2.7111,0;-1.8004,-2.4254,0;5.0782,-.0249,0;-1.0045,-.9955,0;-.9955,1.0045,0;-2,.0091,0;2.8248,-4.864,0;1.8115,-6.5883,0;2.4944,.797,0;3.1803,-6.2328,0;-1.1108,-4.506,0;-1.5002,-3.9615,0;.9167,-3.1957,0;.9117,-3.8651,0;-.2593,-4.7882,0;6.0807,.4702,0;6.0757,-.5298,0;6.5782,-.0323,0;.7457,-1.9181,0;-.204,-1.6048,0;4.0807,.4801,0;4.0757,-.5199,0;1.7093,-4.7884,0;1.2026,-5.6506,0;
Duplicates	DB14977
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14977.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14977.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14977.sdf