CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187986 (2529926)

Formula C₂₄H₂₄F₃N₇O₄S

MW 563.56

InChIKey KMDCSCOBIXDWRO-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.54

logP 4.6027

PSA 160.17

MR 138.756

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.39087

PM7_Total_Energy_ev -7327.7698

PM7_Electronic_Energy_ev -65935.46459

PM7_Dipole_Debye 10.54382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 496.64

PM7_COSMO_Volue_cubic_ang 606.42

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 4.0269135540464065

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

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

Canonical_SMILES O=C1c2c(CN1[C@H](C(F)(F)F)C1CC1)cc(cc2NS(=O)(=O)C)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N

InChI 1/C24H24F3N7O4S/c1-39(37,38)32-16-9-12(8-13-10-33(23(36)17(13)16)19(11-2-3-11)24(25,26)27)15-6-7-34-21(30-15)18(20(28)31-34)22(35)29-14-4-5-14/h6-9,11,14,19,32H,2-5,10H2,1H3,(H2,28,31)(H,29,35)/f/h29H,28H2

InChI_3D 1S/C24H24F3N7O4S/c1-39(37,38)32-16-9-12(8-13-10-33(23(36)17(13)16)19(11-2-3-11)24(25,26)27)15-6-7-34-21(30-15)18(20(28)31-34)22(35)29-14-4-5-14/h6-9,11,14,19,32H,2-5,10H2,1H3,(H2,28,31)(H,29,35)/t19-/m0/s1

AuxInfo 1/1/N:22,16,17,18,19,10,11,1,2,15,20,3,6,21,12,7,4,5,23,8,9,14,13,24,36,37,38,29,31,26,25,30,28,27,33,32,34,35,39/E:(2,3)(4,5)(25,26,27)(37,38)/F:m/E:m/CRV:39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;s20;s23;d8;s9d12;s9s11s25;s13s15s23;s8;s7;s14s21;d13;d14;;;s24;s24;s24;s22s30d34d35;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s29;s29;s30;s31;/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;-.8656,-3.2469,0;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;.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;4.0357,1.5022,0;6.0357,1.5024,0;5.0357,2.5023,0;.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;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;-1.1154,-2.8138,0;-.6158,-3.6801,0;-1.2988,-3.4967,0;5.5358,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;1.2999,-2.4981,0;-2.079,5.7888,0;

Duplicates CHEMBL5187986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187986.sdf

Formula	C₂₄H₂₄F₃N₇O₄S
MW	563.56
InChIKey	KMDCSCOBIXDWRO-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.54
logP	4.6027
PSA	160.17
MR	138.756
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.39087
PM7_Total_Energy_ev	-7327.7698
PM7_Electronic_Energy_ev	-65935.46459
PM7_Dipole_Debye	10.54382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	496.64
PM7_COSMO_Volue_cubic_ang	606.42
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	4.0269135540464065
OPENEYE_Name	2-amino-~{N}-cyclopropyl-5-[2-[(1~{S})-1-cyclopropyl-2,2,2-trifluoro-ethyl]-7-(methanesulfonamido)-1-oxo-isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C(F)(F)F)NS(=O)(=O)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6
Canonical_SMILES	O=C1c2c(CN1[C@H](C(F)(F)F)C1CC1)cc(cc2NS(=O)(=O)C)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N
InChI	1/C24H24F3N7O4S/c1-39(37,38)32-16-9-12(8-13-10-33(23(36)17(13)16)19(11-2-3-11)24(25,26)27)15-6-7-34-21(30-15)18(20(28)31-34)22(35)29-14-4-5-14/h6-9,11,14,19,32H,2-5,10H2,1H3,(H2,28,31)(H,29,35)/f/h29H,28H2
InChI_3D	1S/C24H24F3N7O4S/c1-39(37,38)32-16-9-12(8-13-10-33(23(36)17(13)16)19(11-2-3-11)24(25,26)27)15-6-7-34-21(30-15)18(20(28)31-34)22(35)29-14-4-5-14/h6-9,11,14,19,32H,2-5,10H2,1H3,(H2,28,31)(H,29,35)/t19-/m0/s1
AuxInfo	1/1/N:22,16,17,18,19,10,11,1,2,15,20,3,6,21,12,7,4,5,23,8,9,14,13,24,36,37,38,29,31,26,25,30,28,27,33,32,34,35,39/E:(2,3)(4,5)(25,26,27)(37,38)/F:m/E:m/CRV:39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;s20;s23;d8;s9d12;s9s11s25;s13s15s23;s8;s7;s14s21;d13;d14;;;s24;s24;s24;s22s30d34d35;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s29;s29;s30;s31;/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;-.8656,-3.2469,0;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;.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;4.0357,1.5022,0;6.0357,1.5024,0;5.0357,2.5023,0;.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;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;-1.1154,-2.8138,0;-.6158,-3.6801,0;-1.2988,-3.4967,0;5.5358,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;1.2999,-2.4981,0;-2.079,5.7888,0;
Duplicates	CHEMBL5187986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187986.sdf