CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197847_m2 (2540748)

Formula C₃₄H₃₁F₂N₆O₅S

MW 673.72

InChIKey RHHMPWQQQFKVKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.85

logP 6.22418

PSA 163.74

MR 173.401

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.36376

PM7_Total_Energy_ev -8287.13875

PM7_Electronic_Energy_ev -91316.54158

PM7_Dipole_Debye 12.91073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.078

PM7_LUMO_Energy_ev -4.445

PM7_COSMO_Area_square_ang 560.63

PM7_COSMO_Volue_cubic_ang 771.01

PM7_Electron_Affinity_ev 4.445

PM7_Ionization_Energy_ev 11.078

PM7_Energy_Gap_ev 6.633

PM7_Global_Hardness_ev 3.3165

PM7_Global_Softness_ev 0.3015226895823911

PM7_Chemical_Potential_ev -7.7615

PM7_Electronigativity_ev 7.7615

PM7_Back_Donation_Energy_ev -0.829125

PM7_Electrophilicity_ev 9.081996419418061

OPENEYE_Name [2-[[1-[(2~{R},3~{R})-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxy-butyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methyl-amino]phenyl]methyl acetate

SMILES C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3ccc(cc3F)F)(Cn4c[n+](cn4)COC(=O)N(c5ccccc5COC(=O)C)C)O

Canonical_SMILES N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncn(c1)COC(=O)N(c1ccccc1COC(=O)C)C)O)C

InChI 1/C34H31F2N6O5S/c1-22(32-39-30(17-48-32)25-10-8-24(15-37)9-11-25)34(45,28-13-12-27(35)14-29(28)36)18-42-20-41(19-38-42)21-47-33(44)40(3)31-7-5-4-6-26(31)16-46-23(2)43/h4-14,17,19-20,22,45H,16,18,21H2,1-3H3/q+1

InChI_3D 1S/C34H31F2N6O5S/c1-22(32-39-30(17-48-32)25-10-8-24(15-37)9-11-25)34(45,28-13-12-27(35)14-29(28)36)18-42-20-41(19-38-42)21-47-33(44)40(3)31-7-5-4-6-26(31)16-46-23(2)43/h4-14,17,19-20,22,45H,16,18,21H2,1-3H3/t22-,34+/m0/s1

AuxInfo 1/0/N:28,27,29,2,3,8,10,4,5,6,7,11,9,12,1,30,13,31,14,15,32,33,25,16,17,18,21,19,22,23,20,24,26,34,46,47,35,36,37,40,39,38,41,42,43,44,45,48/E:(8,9)(10,11)/CRV:41+1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s3;d9;;;;;s1s4d5;s6d7;d8;s9;d10s18;s11d12;s12d19;d13s17;;;;s25;;;s18;;;s24s28;s19s31s33;t1;d14;s23d24;s15s31s36;s14d15s32;s20s26s29;d25;d26;s34;s25s30;s26s32;s21;s22;s13s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s43;/rC:-2.3616,-3.2414,0;-.0572,-7.3475,0;.2531,-6.3968,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;.6067,-8.0954,0;5.1584,2.0611,0;1.2372,-6.1919,0;6.1099,2.369,0;6.6487,.7196,0;-.3065,.9519,0;4.8506,-2.679,0;3.3139,-2.1736,0;-1.7727,-2.4331,0;-.5889,-.8082,0;1.5908,-7.8905,0;4.951,1.0776,0;1.911,-6.9377,0;6.8561,1.7032,0;5.6951,.4018,0;;1.3131,.9519,0;2.6027,-10.3351,0;3.9373,-5.6312,0;3.2665,-11.083,0;2.6704,2.4419,0;4.2903,-7.3269,0;2.2546,-8.6384,0;3.5937,-.4125,0;3.5842,-3.9355,0;2.9782,1.4905,0;3.2859,.539,0;-2.9504,-4.0496,0;4.8558,-1.6775,0;1.0014,0,0;3.9014,-1.3639,0;3.8972,-2.9858,0;3.6243,-6.581,0;1.6231,-10.536,0;4.9163,-5.4274,0;2.3345,.2313,0;2.9185,-9.3862,0;3.2712,-4.8853,0;7.8062,2.0151,0;5.4887,-.5767,0;.5007,1.5426,0;-.5467,-7.4494,0;-.0805,-6.0243,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;.4495,-8.57,0;4.7868,2.3956,0;1.3923,-5.7166,0;6.213,2.8582,0;7.0218,.3867,0;-.7821,1.1062,0;5.2539,-2.9746,0;2.8139,-2.1724,0;2.8926,-11.4149,0;3.6405,-10.7511,0;3.5984,-11.4569,0;2.1947,2.2881,0;3.1461,2.5958,0;2.5165,2.9177,0;3.9174,-7.6599,0;4.6633,-6.9939,0;4.6233,-7.6999,0;1.8807,-8.9703,0;2.6286,-8.3064,0;4.0694,-.2586,0;3.1179,-.5663,0;4.0591,-4.092,0;3.1093,-3.779,0;3.4539,1.6443,0;2.2298,-.2577,0;

Duplicates CHEMBL5197847_m2;CHEMBL5222361

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197847_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197847_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197847_m2.sdf

Formula	C₃₄H₃₁F₂N₆O₅S
MW	673.72
InChIKey	RHHMPWQQQFKVKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.85
logP	6.22418
PSA	163.74
MR	173.401
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.36376
PM7_Total_Energy_ev	-8287.13875
PM7_Electronic_Energy_ev	-91316.54158
PM7_Dipole_Debye	12.91073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.078
PM7_LUMO_Energy_ev	-4.445
PM7_COSMO_Area_square_ang	560.63
PM7_COSMO_Volue_cubic_ang	771.01
PM7_Electron_Affinity_ev	4.445
PM7_Ionization_Energy_ev	11.078
PM7_Energy_Gap_ev	6.633
PM7_Global_Hardness_ev	3.3165
PM7_Global_Softness_ev	0.3015226895823911
PM7_Chemical_Potential_ev	-7.7615
PM7_Electronigativity_ev	7.7615
PM7_Back_Donation_Energy_ev	-0.829125
PM7_Electrophilicity_ev	9.081996419418061
OPENEYE_Name	[2-[[1-[(2~{R},3~{R})-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxy-butyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methyl-amino]phenyl]methyl acetate
SMILES	C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3ccc(cc3F)F)(Cn4c[n+](cn4)COC(=O)N(c5ccccc5COC(=O)C)C)O
Canonical_SMILES	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncn(c1)COC(=O)N(c1ccccc1COC(=O)C)C)O)C
InChI	1/C34H31F2N6O5S/c1-22(32-39-30(17-48-32)25-10-8-24(15-37)9-11-25)34(45,28-13-12-27(35)14-29(28)36)18-42-20-41(19-38-42)21-47-33(44)40(3)31-7-5-4-6-26(31)16-46-23(2)43/h4-14,17,19-20,22,45H,16,18,21H2,1-3H3/q+1
InChI_3D	1S/C34H31F2N6O5S/c1-22(32-39-30(17-48-32)25-10-8-24(15-37)9-11-25)34(45,28-13-12-27(35)14-29(28)36)18-42-20-41(19-38-42)21-47-33(44)40(3)31-7-5-4-6-26(31)16-46-23(2)43/h4-14,17,19-20,22,45H,16,18,21H2,1-3H3/t22-,34+/m0/s1
AuxInfo	1/0/N:28,27,29,2,3,8,10,4,5,6,7,11,9,12,1,30,13,31,14,15,32,33,25,16,17,18,21,19,22,23,20,24,26,34,46,47,35,36,37,40,39,38,41,42,43,44,45,48/E:(8,9)(10,11)/CRV:41+1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s3;d9;;;;;s1s4d5;s6d7;d8;s9;d10s18;s11d12;s12d19;d13s17;;;;s25;;;s18;;;s24s28;s19s31s33;t1;d14;s23d24;s15s31s36;s14d15s32;s20s26s29;d25;d26;s34;s25s30;s26s32;s21;s22;s13s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s43;/rC:-2.3616,-3.2414,0;-.0572,-7.3475,0;.2531,-6.3968,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;.6067,-8.0954,0;5.1584,2.0611,0;1.2372,-6.1919,0;6.1099,2.369,0;6.6487,.7196,0;-.3065,.9519,0;4.8506,-2.679,0;3.3139,-2.1736,0;-1.7727,-2.4331,0;-.5889,-.8082,0;1.5908,-7.8905,0;4.951,1.0776,0;1.911,-6.9377,0;6.8561,1.7032,0;5.6951,.4018,0;;1.3131,.9519,0;2.6027,-10.3351,0;3.9373,-5.6312,0;3.2665,-11.083,0;2.6704,2.4419,0;4.2903,-7.3269,0;2.2546,-8.6384,0;3.5937,-.4125,0;3.5842,-3.9355,0;2.9782,1.4905,0;3.2859,.539,0;-2.9504,-4.0496,0;4.8558,-1.6775,0;1.0014,0,0;3.9014,-1.3639,0;3.8972,-2.9858,0;3.6243,-6.581,0;1.6231,-10.536,0;4.9163,-5.4274,0;2.3345,.2313,0;2.9185,-9.3862,0;3.2712,-4.8853,0;7.8062,2.0151,0;5.4887,-.5767,0;.5007,1.5426,0;-.5467,-7.4494,0;-.0805,-6.0243,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;.4495,-8.57,0;4.7868,2.3956,0;1.3923,-5.7166,0;6.213,2.8582,0;7.0218,.3867,0;-.7821,1.1062,0;5.2539,-2.9746,0;2.8139,-2.1724,0;2.8926,-11.4149,0;3.6405,-10.7511,0;3.5984,-11.4569,0;2.1947,2.2881,0;3.1461,2.5958,0;2.5165,2.9177,0;3.9174,-7.6599,0;4.6633,-6.9939,0;4.6233,-7.6999,0;1.8807,-8.9703,0;2.6286,-8.3064,0;4.0694,-.2586,0;3.1179,-.5663,0;4.0591,-4.092,0;3.1093,-3.779,0;3.4539,1.6443,0;2.2298,-.2577,0;
Duplicates	CHEMBL5197847_m2;CHEMBL5222361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197847_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197847_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197847_m2.sdf