CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196344 (2539118)

Formula C₂₁H₁₇F₂N₇O₂S

MW 469.47

InChIKey DZFVKYKJNHBLAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.34

PSA 138.16

MR 117.229

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.73475

PM7_Total_Energy_ev -5807.69479

PM7_Electronic_Energy_ev -48220.38245

PM7_Dipole_Debye 6.28554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.895

PM7_COSMO_Area_square_ang 413.04

PM7_COSMO_Volue_cubic_ang 501.25

PM7_Electron_Affinity_ev 1.895

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.8185

PM7_Electronigativity_ev 5.8185

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 4.314380304574997

OPENEYE_Name 5-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-2-pyrimidin-5-yl-6~{H}-pyrrolo[3,4-d]thiazol-4-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)c4c(sc(n4)c5cncnc5)C3)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1Cc2c(C1=O)nc(s2)c1cncnc1)C)(Cn1cncn1)O

InChI 1/C21H17F2N7O2S/c1-12(21(32,8-29-11-26-10-27-29)15-3-2-14(22)4-16(15)23)30-7-17-18(20(30)31)28-19(33-17)13-5-24-9-25-6-13/h2-6,9-12,32H,7-8H2,1H3

InChI_3D 1S/C21H17F2N7O2S/c1-12(21(32,8-29-11-26-10-27-29)15-3-2-14(22)4-16(15)23)30-7-17-18(20(30)31)28-19(33-17)13-5-24-9-25-6-13/h2-6,9-12,32H,7-8H2,1H3/t12-,21-/m1/s1

AuxInfo 1/0/N:18,2,1,3,4,5,17,19,6,7,8,20,9,11,10,12,14,13,15,16,21,31,32,22,23,24,25,26,27,28,29,30,33/E:(5,6)(24,25)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFSHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d4s5;s1;s2d3;s3d10;;d13;s9;s13;s14;;;s18;s10s19s20;s4d6;d5s6;s7d8;d7;s13d15;s8s19s25;s16s17s20;d16;s21;s11;s12;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s20;s30;/rC:-1.1178,2.2551,0;-1.1132,3.2551,0;-2.8483,3.2681,0;4.5863,.8473,0;4.5751,-.8877,0;6.0831,-.0296,0;-5.541,.5235,0;-4.5932,-.7874,0;4.0782,-.0199,0;-1.992,1.7591,0;-1.974,3.7641,0;-2.8617,2.263,0;1.5367,-.5071,0;1.5413,.493,0;3.0782,-.0149,0;.5842,-.8118,0;.5915,.8064,0;-1.0045,-.9955,0;-3,.0136,0;-1,.0045,0;-2,.0091,0;5.5912,.8468,0;5.575,-.8968,0;-5.5441,-.478,0;-4.5883,.8324,0;2.4863,-.821,0;-4,.0182,0;;.2709,-1.7614,0;-2.0045,-.9909,0;-1.965,4.7641,0;-3.7315,1.7695,0;2.4944,.797,0;-.6863,2.0025,0;-.6783,3.5019,0;-3.2786,3.5226,0;4.3378,1.2812,0;4.3223,-1.3191,0;6.5831,-.0342,0;-5.945,.8181,0;-4.4403,-1.2634,0;.1596,1.0584,0;.7969,1.2622,0;-.5045,-.9977,0;-1.0068,-1.4954,0;-1.5045,-.9932,0;-2.9977,.5136,0;-3.0022,-.4864,0;-.9977,.5045,0;-2.4387,-1.2389,0;

Duplicates CHEMBL5196344

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196344.sdf

Formula	C₂₁H₁₇F₂N₇O₂S
MW	469.47
InChIKey	DZFVKYKJNHBLAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.34
PSA	138.16
MR	117.229
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.73475
PM7_Total_Energy_ev	-5807.69479
PM7_Electronic_Energy_ev	-48220.38245
PM7_Dipole_Debye	6.28554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.895
PM7_COSMO_Area_square_ang	413.04
PM7_COSMO_Volue_cubic_ang	501.25
PM7_Electron_Affinity_ev	1.895
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.8185
PM7_Electronigativity_ev	5.8185
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	4.314380304574997
OPENEYE_Name	5-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-2-pyrimidin-5-yl-6~{H}-pyrrolo[3,4-d]thiazol-4-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)c4c(sc(n4)c5cncnc5)C3)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1Cc2c(C1=O)nc(s2)c1cncnc1)C)(Cn1cncn1)O
InChI	1/C21H17F2N7O2S/c1-12(21(32,8-29-11-26-10-27-29)15-3-2-14(22)4-16(15)23)30-7-17-18(20(30)31)28-19(33-17)13-5-24-9-25-6-13/h2-6,9-12,32H,7-8H2,1H3
InChI_3D	1S/C21H17F2N7O2S/c1-12(21(32,8-29-11-26-10-27-29)15-3-2-14(22)4-16(15)23)30-7-17-18(20(30)31)28-19(33-17)13-5-24-9-25-6-13/h2-6,9-12,32H,7-8H2,1H3/t12-,21-/m1/s1
AuxInfo	1/0/N:18,2,1,3,4,5,17,19,6,7,8,20,9,11,10,12,14,13,15,16,21,31,32,22,23,24,25,26,27,28,29,30,33/E:(5,6)(24,25)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFSHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d4s5;s1;s2d3;s3d10;;d13;s9;s13;s14;;;s18;s10s19s20;s4d6;d5s6;s7d8;d7;s13d15;s8s19s25;s16s17s20;d16;s21;s11;s12;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s20;s30;/rC:-1.1178,2.2551,0;-1.1132,3.2551,0;-2.8483,3.2681,0;4.5863,.8473,0;4.5751,-.8877,0;6.0831,-.0296,0;-5.541,.5235,0;-4.5932,-.7874,0;4.0782,-.0199,0;-1.992,1.7591,0;-1.974,3.7641,0;-2.8617,2.263,0;1.5367,-.5071,0;1.5413,.493,0;3.0782,-.0149,0;.5842,-.8118,0;.5915,.8064,0;-1.0045,-.9955,0;-3,.0136,0;-1,.0045,0;-2,.0091,0;5.5912,.8468,0;5.575,-.8968,0;-5.5441,-.478,0;-4.5883,.8324,0;2.4863,-.821,0;-4,.0182,0;;.2709,-1.7614,0;-2.0045,-.9909,0;-1.965,4.7641,0;-3.7315,1.7695,0;2.4944,.797,0;-.6863,2.0025,0;-.6783,3.5019,0;-3.2786,3.5226,0;4.3378,1.2812,0;4.3223,-1.3191,0;6.5831,-.0342,0;-5.945,.8181,0;-4.4403,-1.2634,0;.1596,1.0584,0;.7969,1.2622,0;-.5045,-.9977,0;-1.0068,-1.4954,0;-1.5045,-.9932,0;-2.9977,.5136,0;-3.0022,-.4864,0;-.9977,.5045,0;-2.4387,-1.2389,0;
Duplicates	CHEMBL5196344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196344.sdf