CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186453 (2528306)

Formula C₂₆H₃₀F₃N₇O₅S

MW 609.63

InChIKey CCGUJYVWXLUTIA-GEIDHLOONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.69

logP 4.7438

PSA 180.4

MR 151.684

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.33682

PM7_Total_Energy_ev -7952.66294

PM7_Electronic_Energy_ev -77454.22827

PM7_Dipole_Debye 8.41119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 516.29

PM7_COSMO_Volue_cubic_ang 661.39

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 3.974640541302509

OPENEYE_Name 2-amino-~{N}-(4-hydroxy-4-methyl-cyclohexyl)-5-[7-(methanesulfonamido)-1-oxo-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES c1c(cc(c2c1CN(C2=O)C(C)C(F)(F)F)NS(=O)(=O)C)c3ccn4c(n3)c(c(n4)N)C(=O)NC5CCC(CC5)(C)O

Canonical_SMILES O=C1c2c(CN1[C@H](C(F)(F)F)C)cc(cc2NS(=O)(=O)C)c1ccn2c(n1)c(C(=O)N[C@@H]1CC[C@](CC1)(C)O)c(n2)N

InChI 1/C26H30F3N7O5S/c1-13(26(27,28)29)35-12-15-10-14(11-18(19(15)24(35)38)34-42(3,40)41)17-6-9-36-22(32-17)20(21(30)33-36)23(37)31-16-4-7-25(2,39)8-5-16/h6,9-11,13,16,34,39H,4-5,7-8,12H2,1-3H3,(H2,30,33)(H,31,37)/f/h31H,30H2

InChI_3D 1S/C26H30F3N7O5S/c1-13(26(27,28)29)35-12-15-10-14(11-18(19(15)24(35)38)34-42(3,40)41)17-6-9-36-22(32-17)20(21(30)33-36)23(37)31-16-4-7-25(2,39)8-5-16/h6,9-11,13,16,34,39H,4-5,7-8,12H2,1-3H3,(H2,30,33)(H,31,37)/t13-,16-,25+/m0/s1

AuxInfo 1/1/N:23,22,24,16,17,10,18,19,11,1,2,15,25,3,6,20,12,7,4,5,8,9,14,13,21,26,39,40,41,31,33,28,27,32,30,29,35,34,38,36,37,42/E:(4,5)(7,8)(27,28,29)(40,41)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;;s16;s17;s16s17;s18s19;s21;;;s23;s25;d8;s9d12;s9s11s27;s13s15s25;s8;s7;s14s20;d13;d14;;;s21;s26;s26;s26;s24s32d36d37;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s31;s31;s32;s33;s38;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;-.051,7.917,0;.1946,6.1995,0;.9441,8.0593,0;1.1897,6.3418,0;-.4207,6.9878,0;1.5695,7.2724,0;2.7347,8.578,0;4.2859,-.4977,0;-.8656,-3.2469,0;4.2858,.5023,0;5.2858,.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;.867,-2.2479,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;.5002,-3.6137,0;-.4988,-1.8811,0;3.054,6.3457,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;.0007,-2.7474,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;-.5405,8.0188,0;-.0353,8.4167,0;.3498,5.7242,0;-.2467,5.9645,0;.7875,8.5341,0;1.384,8.2968,0;1.6786,6.2371,0;1.1725,5.8421,0;-.8456,7.2513,0;2.3617,8.911,0;3.1077,8.2451,0;3.0676,8.9511,0;4.7859,-.4977,0;4.2859,-.9977,0;3.7859,-.4978,0;-1.1154,-2.8138,0;-.6158,-3.6801,0;-1.2988,-3.4967,0;4.2858,1.0023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;1.2999,-2.4981,0;-2.079,5.7888,0;3.4953,6.5807,0;

Duplicates CHEMBL5186453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186453.sdf

Formula	C₂₆H₃₀F₃N₇O₅S
MW	609.63
InChIKey	CCGUJYVWXLUTIA-GEIDHLOONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.69
logP	4.7438
PSA	180.4
MR	151.684
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.33682
PM7_Total_Energy_ev	-7952.66294
PM7_Electronic_Energy_ev	-77454.22827
PM7_Dipole_Debye	8.41119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	516.29
PM7_COSMO_Volue_cubic_ang	661.39
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	3.974640541302509
OPENEYE_Name	2-amino-~{N}-(4-hydroxy-4-methyl-cyclohexyl)-5-[7-(methanesulfonamido)-1-oxo-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C)C(F)(F)F)NS(=O)(=O)C)c3ccn4c(n3)c(c(n4)N)C(=O)NC5CCC(CC5)(C)O
Canonical_SMILES	O=C1c2c(CN1[C@H](C(F)(F)F)C)cc(cc2NS(=O)(=O)C)c1ccn2c(n1)c(C(=O)N[C@@H]1CC[C@](CC1)(C)O)c(n2)N
InChI	1/C26H30F3N7O5S/c1-13(26(27,28)29)35-12-15-10-14(11-18(19(15)24(35)38)34-42(3,40)41)17-6-9-36-22(32-17)20(21(30)33-36)23(37)31-16-4-7-25(2,39)8-5-16/h6,9-11,13,16,34,39H,4-5,7-8,12H2,1-3H3,(H2,30,33)(H,31,37)/f/h31H,30H2
InChI_3D	1S/C26H30F3N7O5S/c1-13(26(27,28)29)35-12-15-10-14(11-18(19(15)24(35)38)34-42(3,40)41)17-6-9-36-22(32-17)20(21(30)33-36)23(37)31-16-4-7-25(2,39)8-5-16/h6,9-11,13,16,34,39H,4-5,7-8,12H2,1-3H3,(H2,30,33)(H,31,37)/t13-,16-,25+/m0/s1
AuxInfo	1/1/N:23,22,24,16,17,10,18,19,11,1,2,15,25,3,6,20,12,7,4,5,8,9,14,13,21,26,39,40,41,31,33,28,27,32,30,29,35,34,38,36,37,42/E:(4,5)(7,8)(27,28,29)(40,41)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;;s16;s17;s16s17;s18s19;s21;;;s23;s25;d8;s9d12;s9s11s27;s13s15s25;s8;s7;s14s20;d13;d14;;;s21;s26;s26;s26;s24s32d36d37;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s31;s31;s32;s33;s38;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;-.051,7.917,0;.1946,6.1995,0;.9441,8.0593,0;1.1897,6.3418,0;-.4207,6.9878,0;1.5695,7.2724,0;2.7347,8.578,0;4.2859,-.4977,0;-.8656,-3.2469,0;4.2858,.5023,0;5.2858,.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;.867,-2.2479,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;.5002,-3.6137,0;-.4988,-1.8811,0;3.054,6.3457,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;.0007,-2.7474,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;-.5405,8.0188,0;-.0353,8.4167,0;.3498,5.7242,0;-.2467,5.9645,0;.7875,8.5341,0;1.384,8.2968,0;1.6786,6.2371,0;1.1725,5.8421,0;-.8456,7.2513,0;2.3617,8.911,0;3.1077,8.2451,0;3.0676,8.9511,0;4.7859,-.4977,0;4.2859,-.9977,0;3.7859,-.4978,0;-1.1154,-2.8138,0;-.6158,-3.6801,0;-1.2988,-3.4967,0;4.2858,1.0023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;1.2999,-2.4981,0;-2.079,5.7888,0;3.4953,6.5807,0;
Duplicates	CHEMBL5186453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186453.sdf