CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186466 (2528318)

Formula C₂₄H₂₆F₃N₅O₂

MW 473.5

InChIKey FCRQRDCNRZCZOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.2836

PSA 74.35

MR 128.654

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.36287

PM7_Total_Energy_ev -6217.36543

PM7_Electronic_Energy_ev -53782.04046

PM7_Dipole_Debye 6.88588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 439.66

PM7_COSMO_Volue_cubic_ang 530.16

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.826002574698029

OPENEYE_Name 3,3,3-trifluoro-1-[2-(1~{H}-indol-3-yl)-4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,2-dimethyl-propan-1-one

SMILES c1ccc2c(c1)c(c[nH]2)c3nc4c(c(n3)N5CCOCC5C)CN(C4)C(=O)C(C)(C)C(F)(F)F

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1CN(C2)C(=O)C(C(F)(F)F)(C)C)c1c[nH]c2c1cccc2

InChI 1/C24H26F3N5O2/c1-14-13-34-9-8-32(14)21-17-11-31(22(33)23(2,3)24(25,26)27)12-19(17)29-20(30-21)16-10-28-18-7-5-4-6-15(16)18/h4-7,10,14,28H,8-9,11-13H2,1-3H3

InChI_3D 1S/C24H26F3N5O2/c1-14-13-34-9-8-32(14)21-17-11-31(22(33)23(2,3)24(25,26)27)12-19(17)29-20(30-21)16-10-28-18-7-5-4-6-15(16)18/h4-7,10,14,28H,8-9,11-13H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,16,17,5,14,15,18,19,6,7,8,9,10,12,11,13,23,24,32,33,34,27,25,26,29,28,30,31/E:(2,3)(25,26,27)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;d8;s8;s7;;s8;s10;;s16;;s18;s19;;;s13s21s22;s23;s10d12;d11s12;s5s9;s11s16s19;s13s14s15;d13;s17s18;s24;s24;s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.6229,-3.1717,0;1.736,1.0058,0;2.6381,-2.9608,0;4.3012,-2.4292,0;3.0028,-1.2636,0;2.4398,-6.293,0;3.7265,-4.1733,0;2.1332,-3.8323,0;6.6805,-2.0514,0;7.6635,-2.2618,0;7.3003,-3.9584,0;6.3173,-3.748,0;6.252,-5.4967,0;2.5118,-7.7053,0;3.8522,-6.2209,0;3.182,-6.9631,0;3.9242,-7.6333,0;2.3342,-2.0081,0;3.9863,-1.4741,0;2.6938,1.3169,0;6.0125,-2.7955,0;2.806,-4.5817,0;1.4883,-6.6006,0;7.9783,-3.2164,0;3.2541,-8.3755,0;4.5944,-6.8911,0;4.6664,-8.3034,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2157,-4.0701,0;3.8803,-4.6491,0;1.7981,-4.2033,0;1.7291,-3.5378,0;6.2564,-1.7866,0;6.8681,-1.5879,0;7.6807,-1.7621,0;8.1584,-2.191,0;7.7229,-4.2256,0;7.1114,-4.4213,0;5.822,-3.8159,0;6.7517,-5.5154,0;5.7524,-5.4781,0;6.2334,-5.9964,0;2.1407,-7.3702,0;2.8829,-8.0404,0;2.1768,-8.0764,0;4.2233,-6.556,0;4.1873,-5.8498,0;3.4811,-5.8858,0;2.8483,1.7924,0;

Duplicates CHEMBL5186466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186466.sdf

Formula	C₂₄H₂₆F₃N₅O₂
MW	473.5
InChIKey	FCRQRDCNRZCZOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.2836
PSA	74.35
MR	128.654
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.36287
PM7_Total_Energy_ev	-6217.36543
PM7_Electronic_Energy_ev	-53782.04046
PM7_Dipole_Debye	6.88588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	439.66
PM7_COSMO_Volue_cubic_ang	530.16
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.826002574698029
OPENEYE_Name	3,3,3-trifluoro-1-[2-(1~{H}-indol-3-yl)-4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,2-dimethyl-propan-1-one
SMILES	c1ccc2c(c1)c(c[nH]2)c3nc4c(c(n3)N5CCOCC5C)CN(C4)C(=O)C(C)(C)C(F)(F)F
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1CN(C2)C(=O)C(C(F)(F)F)(C)C)c1c[nH]c2c1cccc2
InChI	1/C24H26F3N5O2/c1-14-13-34-9-8-32(14)21-17-11-31(22(33)23(2,3)24(25,26)27)12-19(17)29-20(30-21)16-10-28-18-7-5-4-6-15(16)18/h4-7,10,14,28H,8-9,11-13H2,1-3H3
InChI_3D	1S/C24H26F3N5O2/c1-14-13-34-9-8-32(14)21-17-11-31(22(33)23(2,3)24(25,26)27)12-19(17)29-20(30-21)16-10-28-18-7-5-4-6-15(16)18/h4-7,10,14,28H,8-9,11-13H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,16,17,5,14,15,18,19,6,7,8,9,10,12,11,13,23,24,32,33,34,27,25,26,29,28,30,31/E:(2,3)(25,26,27)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;d8;s8;s7;;s8;s10;;s16;;s18;s19;;;s13s21s22;s23;s10d12;d11s12;s5s9;s11s16s19;s13s14s15;d13;s17s18;s24;s24;s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.6229,-3.1717,0;1.736,1.0058,0;2.6381,-2.9608,0;4.3012,-2.4292,0;3.0028,-1.2636,0;2.4398,-6.293,0;3.7265,-4.1733,0;2.1332,-3.8323,0;6.6805,-2.0514,0;7.6635,-2.2618,0;7.3003,-3.9584,0;6.3173,-3.748,0;6.252,-5.4967,0;2.5118,-7.7053,0;3.8522,-6.2209,0;3.182,-6.9631,0;3.9242,-7.6333,0;2.3342,-2.0081,0;3.9863,-1.4741,0;2.6938,1.3169,0;6.0125,-2.7955,0;2.806,-4.5817,0;1.4883,-6.6006,0;7.9783,-3.2164,0;3.2541,-8.3755,0;4.5944,-6.8911,0;4.6664,-8.3034,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2157,-4.0701,0;3.8803,-4.6491,0;1.7981,-4.2033,0;1.7291,-3.5378,0;6.2564,-1.7866,0;6.8681,-1.5879,0;7.6807,-1.7621,0;8.1584,-2.191,0;7.7229,-4.2256,0;7.1114,-4.4213,0;5.822,-3.8159,0;6.7517,-5.5154,0;5.7524,-5.4781,0;6.2334,-5.9964,0;2.1407,-7.3702,0;2.8829,-8.0404,0;2.1768,-8.0764,0;4.2233,-6.556,0;4.1873,-5.8498,0;3.4811,-5.8858,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186466.sdf