CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198677 (2541598)

Formula C₂₄H₂₃F₃N₆O₂

MW 484.48

InChIKey YCQMDAUPXZWSBO-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.3858

PSA 105.62

MR 125.452

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.91491

PM7_Total_Energy_ev -6360.89393

PM7_Electronic_Energy_ev -53394.9231

PM7_Dipole_Debye 5.85385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 458.73

PM7_COSMO_Volue_cubic_ang 546.3

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.7648827835051546

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

SMILES c1c(cc(c2c1CN(C2=O)C(C3CC3)C(F)(F)F)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6

Canonical_SMILES Cc1cc(cc2c1C(=O)N(C2)[C@H](C(F)(F)F)C1CC1)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N

InChI 1/C24H23F3N6O2/c1-11-8-13(9-14-10-32(23(35)17(11)14)19(12-2-3-12)24(25,26)27)16-6-7-33-21(30-16)18(20(28)31-33)22(34)29-15-4-5-15/h6-9,12,15,19H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/f/h29H,28H2

InChI_3D 1S/C24H23F3N6O2/c1-11-8-13(9-14-10-32(23(35)17(11)14)19(12-2-3-12)24(25,26)27)16-6-7-33-21(30-16)18(20(28)31-33)22(34)29-15-4-5-15/h6-9,12,15,19H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/t19-/m0/s1

AuxInfo 1/1/N:22,16,17,18,19,10,11,2,1,15,7,20,3,6,21,12,4,5,23,8,9,14,13,24,33,34,35,29,30,26,25,28,27,32,31/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;s7;s20;s23;d8;s9d12;s9s11s25;s13s15s23;s8;s14s21;d13;d14;s24;s24;s24;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s29;s29;s30;/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;6.0224,-1.4223,0;5.38,-2.1886,0;-1.5391,7.2187,0;-.5491,7.3597,0;5.0359,-1.2477,0;-.9217,6.4297,0;.8674,-1.4979,0;5.0358,.5023,0;5.0357,1.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;4.0357,1.5022,0;6.0357,1.5024,0;5.0357,2.5023,0;.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;6.4555,-1.6723,0;6.1936,-.9525,0;4.9473,-2.4391,0;5.7017,-2.5714,0;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;4.5436,-1.3349,0;-.4971,6.1657,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;5.5358,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;

Duplicates CHEMBL5198677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198677.sdf

Formula	C₂₄H₂₃F₃N₆O₂
MW	484.48
InChIKey	YCQMDAUPXZWSBO-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.3858
PSA	105.62
MR	125.452
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.91491
PM7_Total_Energy_ev	-6360.89393
PM7_Electronic_Energy_ev	-53394.9231
PM7_Dipole_Debye	5.85385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	458.73
PM7_COSMO_Volue_cubic_ang	546.3
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.7648827835051546
OPENEYE_Name	2-amino-~{N}-cyclopropyl-5-[2-[(1~{S})-1-cyclopropyl-2,2,2-trifluoro-ethyl]-7-methyl-1-oxo-isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C(F)(F)F)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6
Canonical_SMILES	Cc1cc(cc2c1C(=O)N(C2)[C@H](C(F)(F)F)C1CC1)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N
InChI	1/C24H23F3N6O2/c1-11-8-13(9-14-10-32(23(35)17(11)14)19(12-2-3-12)24(25,26)27)16-6-7-33-21(30-16)18(20(28)31-33)22(34)29-15-4-5-15/h6-9,12,15,19H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/f/h29H,28H2
InChI_3D	1S/C24H23F3N6O2/c1-11-8-13(9-14-10-32(23(35)17(11)14)19(12-2-3-12)24(25,26)27)16-6-7-33-21(30-16)18(20(28)31-33)22(34)29-15-4-5-15/h6-9,12,15,19H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/t19-/m0/s1
AuxInfo	1/1/N:22,16,17,18,19,10,11,2,1,15,7,20,3,6,21,12,4,5,23,8,9,14,13,24,33,34,35,29,30,26,25,28,27,32,31/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;s7;s20;s23;d8;s9d12;s9s11s25;s13s15s23;s8;s14s21;d13;d14;s24;s24;s24;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s29;s29;s30;/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;6.0224,-1.4223,0;5.38,-2.1886,0;-1.5391,7.2187,0;-.5491,7.3597,0;5.0359,-1.2477,0;-.9217,6.4297,0;.8674,-1.4979,0;5.0358,.5023,0;5.0357,1.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;4.0357,1.5022,0;6.0357,1.5024,0;5.0357,2.5023,0;.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;6.4555,-1.6723,0;6.1936,-.9525,0;4.9473,-2.4391,0;5.7017,-2.5714,0;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;4.5436,-1.3349,0;-.4971,6.1657,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;5.5358,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;
Duplicates	CHEMBL5198677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198677.sdf