CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196539 (2539339)

Formula C₂₄H₂₃F₃N₆O₃

MW 500.48

InChIKey TUHXTSZPVFFXOL-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 4.4336

PSA 114.85

MR 126.978

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.92687

PM7_Total_Energy_ev -6655.89233

PM7_Electronic_Energy_ev -57760.11638

PM7_Dipole_Debye 8.70834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 466.28

PM7_COSMO_Volue_cubic_ang 553.76

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 3.953762784686321

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

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

Canonical_SMILES C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N)OC(F)(F)F)C1CC1

InChI 1/C24H23F3N6O3/c1-11(12-2-3-12)32-10-14-8-13(9-17(18(14)23(32)35)36-24(25,26)27)16-6-7-33-21(30-16)19(20(28)31-33)22(34)29-15-4-5-15/h6-9,11-12,15H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/f/h29H,28H2

InChI_3D 1S/C24H23F3N6O3/c1-11(12-2-3-12)32-10-14-8-13(9-17(18(14)23(32)35)36-24(25,26)27)16-6-7-33-21(30-16)19(20(28)31-33)22(34)29-15-4-5-15/h6-9,11-12,15H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/t11-/m0/s1

AuxInfo 1/1/N:22,16,17,18,19,10,11,1,2,15,23,20,3,6,21,12,7,4,5,8,9,14,13,24,34,35,36,29,30,26,25,28,27,32,31,33/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;s20s22;;d8;s9d12;s9s11s25;s13s15s23;s8;s14s21;d13;d14;s7s24;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;5.2722,2.427,0;4.6297,3.1932,0;-1.5391,7.2187,0;-.5491,7.3597,0;4.2857,2.2523,0;-.9217,6.4297,0;4.2859,-.4977,0;4.2858,.5023,0;.0007,-2.7474,0;-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;.867,-2.2479,0;-.4988,-1.8811,0;.5002,-3.6137,0;-.8656,-3.2469,0;.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;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;3.7934,2.3394,0;-.4971,6.1657,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;

Duplicates CHEMBL5196539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196539.sdf

Formula	C₂₄H₂₃F₃N₆O₃
MW	500.48
InChIKey	TUHXTSZPVFFXOL-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	4.4336
PSA	114.85
MR	126.978
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.92687
PM7_Total_Energy_ev	-6655.89233
PM7_Electronic_Energy_ev	-57760.11638
PM7_Dipole_Debye	8.70834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	466.28
PM7_COSMO_Volue_cubic_ang	553.76
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	3.953762784686321
OPENEYE_Name	2-amino-~{N}-cyclopropyl-5-[2-[(1~{S})-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)OC(F)(F)F)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6
Canonical_SMILES	C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N)OC(F)(F)F)C1CC1
InChI	1/C24H23F3N6O3/c1-11(12-2-3-12)32-10-14-8-13(9-17(18(14)23(32)35)36-24(25,26)27)16-6-7-33-21(30-16)19(20(28)31-33)22(34)29-15-4-5-15/h6-9,11-12,15H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/f/h29H,28H2
InChI_3D	1S/C24H23F3N6O3/c1-11(12-2-3-12)32-10-14-8-13(9-17(18(14)23(32)35)36-24(25,26)27)16-6-7-33-21(30-16)19(20(28)31-33)22(34)29-15-4-5-15/h6-9,11-12,15H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/t11-/m0/s1
AuxInfo	1/1/N:22,16,17,18,19,10,11,1,2,15,23,20,3,6,21,12,7,4,5,8,9,14,13,24,34,35,36,29,30,26,25,28,27,32,31,33/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;s20s22;;d8;s9d12;s9s11s25;s13s15s23;s8;s14s21;d13;d14;s7s24;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;5.2722,2.427,0;4.6297,3.1932,0;-1.5391,7.2187,0;-.5491,7.3597,0;4.2857,2.2523,0;-.9217,6.4297,0;4.2859,-.4977,0;4.2858,.5023,0;.0007,-2.7474,0;-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;.867,-2.2479,0;-.4988,-1.8811,0;.5002,-3.6137,0;-.8656,-3.2469,0;.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;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;3.7934,2.3394,0;-.4971,6.1657,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;
Duplicates	CHEMBL5196539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196539.sdf