CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189490 (2531575)

Formula C₂₄H₂₆F₃N₇O₅S

MW 581.57

InChIKey AWROBCBHWLXJPJ-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

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 1.52

logP 3.8211

PSA 180.4

MR 142.032

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.34134

PM7_Total_Energy_ev -7651.22388

PM7_Electronic_Energy_ev -70594.13608

PM7_Dipole_Debye 10.50703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.739

PM7_COSMO_Area_square_ang 506.86

PM7_COSMO_Volue_cubic_ang 619.36

PM7_Electron_Affinity_ev 1.739

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 3.9274290588569802

OPENEYE_Name 2-amino-~{N}-[(1~{R})-1-cyclopropyl-2-hydroxy-ethyl]-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)NC(C5CC5)CO

Canonical_SMILES OC[C@@H](C1CC1)NC(=O)c1c(N)nn2c1nc(cc2)c1cc2CN(C(=O)c2c(c1)NS(=O)(=O)C)[C@H](C(F)(F)F)C

InChI 1/C24H26F3N7O5S/c1-11(24(25,26)27)33-9-14-7-13(8-16(18(14)23(33)37)32-40(2,38)39)15-5-6-34-21(29-15)19(20(28)31-34)22(36)30-17(10-35)12-3-4-12/h5-8,11-12,17,32,35H,3-4,9-10H2,1-2H3,(H2,28,31)(H,30,36)/f/h30H,28H2

InChI_3D 1S/C24H26F3N7O5S/c1-11(24(25,26)27)33-9-14-7-13(8-16(18(14)23(33)37)32-40(2,38)39)15-5-6-34-21(29-15)19(20(28)31-34)22(36)30-17(10-35)12-3-4-12/h5-8,11-12,17,32,35H,3-4,9-10H2,1-2H3,(H2,28,31)(H,30,36)/t11-,17-/m0/s1

AuxInfo 1/1/N:19,20,16,17,10,11,1,2,15,21,23,18,3,6,12,7,22,4,5,8,9,14,13,24,37,38,39,29,26,31,25,30,28,27,36,33,32,34,35,40/E:(3,4)(25,26,27)(38,39)/F:m/E:m/CRV:40.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;s16s17;;;;s18s21;s19;s23;d8;s9d12;s9s11s25;s13s15s23;s8;s7;s14s22;d13;d14;;;s21;s24;s24;s24;s20s30d34d35;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s29;s29;s30;s31;s36;/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;.6114,6.3791,0;.7524,5.389,0;-.1776,5.7617,0;4.2859,-.4977,0;-.8656,-3.2469,0;-1.6658,7.0977,0;-.9217,6.4297,0;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;-2.41,7.7658,0;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;1.0867,6.5343,0;.3762,6.8203,0;.6497,4.8997,0;1.2521,5.3727,0;-.4416,5.337,0;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;-1.9999,6.7257,0;-1.3318,7.4698,0;-.5877,6.8018,0;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;-2.8853,7.6106,0;

Duplicates CHEMBL5189490

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189490.sdf

Formula	C₂₄H₂₆F₃N₇O₅S
MW	581.57
InChIKey	AWROBCBHWLXJPJ-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
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	1.52
logP	3.8211
PSA	180.4
MR	142.032
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.34134
PM7_Total_Energy_ev	-7651.22388
PM7_Electronic_Energy_ev	-70594.13608
PM7_Dipole_Debye	10.50703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.739
PM7_COSMO_Area_square_ang	506.86
PM7_COSMO_Volue_cubic_ang	619.36
PM7_Electron_Affinity_ev	1.739
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	3.9274290588569802
OPENEYE_Name	2-amino-~{N}-[(1~{R})-1-cyclopropyl-2-hydroxy-ethyl]-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)NC(C5CC5)CO
Canonical_SMILES	OC[C@@H](C1CC1)NC(=O)c1c(N)nn2c1nc(cc2)c1cc2CN(C(=O)c2c(c1)NS(=O)(=O)C)[C@H](C(F)(F)F)C
InChI	1/C24H26F3N7O5S/c1-11(24(25,26)27)33-9-14-7-13(8-16(18(14)23(33)37)32-40(2,38)39)15-5-6-34-21(29-15)19(20(28)31-34)22(36)30-17(10-35)12-3-4-12/h5-8,11-12,17,32,35H,3-4,9-10H2,1-2H3,(H2,28,31)(H,30,36)/f/h30H,28H2
InChI_3D	1S/C24H26F3N7O5S/c1-11(24(25,26)27)33-9-14-7-13(8-16(18(14)23(33)37)32-40(2,38)39)15-5-6-34-21(29-15)19(20(28)31-34)22(36)30-17(10-35)12-3-4-12/h5-8,11-12,17,32,35H,3-4,9-10H2,1-2H3,(H2,28,31)(H,30,36)/t11-,17-/m0/s1
AuxInfo	1/1/N:19,20,16,17,10,11,1,2,15,21,23,18,3,6,12,7,22,4,5,8,9,14,13,24,37,38,39,29,26,31,25,30,28,27,36,33,32,34,35,40/E:(3,4)(25,26,27)(38,39)/F:m/E:m/CRV:40.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;s16s17;;;;s18s21;s19;s23;d8;s9d12;s9s11s25;s13s15s23;s8;s7;s14s22;d13;d14;;;s21;s24;s24;s24;s20s30d34d35;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s29;s29;s30;s31;s36;/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;.6114,6.3791,0;.7524,5.389,0;-.1776,5.7617,0;4.2859,-.4977,0;-.8656,-3.2469,0;-1.6658,7.0977,0;-.9217,6.4297,0;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;-2.41,7.7658,0;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;1.0867,6.5343,0;.3762,6.8203,0;.6497,4.8997,0;1.2521,5.3727,0;-.4416,5.337,0;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;-1.9999,6.7257,0;-1.3318,7.4698,0;-.5877,6.8018,0;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;-2.8853,7.6106,0;
Duplicates	CHEMBL5189490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189490.sdf