CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111026_s0_p0 (11955)

Formula C₂₈H₃₃F₂N₅O₄

MW 541.6

InChIKey LNGBRCMHOMMAIO-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.65

logP 2.3955

PSA 117.33

MR 151.293

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.16536

PM7_Total_Energy_ev -6927.143

PM7_Electronic_Energy_ev -66995.93286

PM7_Dipole_Debye 3.65231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 519.08

PM7_COSMO_Volue_cubic_ang 644.59

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.7708122012292282

OPENEYE_Name ~{N}-[(1~{R})-2-[(3~{a}~{R})-3~{a}-benzyl-2-methyl-3-oxo-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3,4-difluorophenyl)methoxymethyl]-2-oxo-ethyl]-2-amino-2-methyl-propanamide

SMILES c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccc(c(c4)F)F)NC(=O)C(C)(C)N

Canonical_SMILES O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C(N)(C)C)COCc1ccc(c(c1)F)F

InChI 1/C28H33F2N5O4/c1-27(2,31)25(37)32-22(16-39-15-19-9-10-20(29)21(30)13-19)24(36)35-12-11-23-28(17-35,26(38)34(3)33-23)14-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-17,31H2,1-3H3,(H,32,37)/f/h32H

InChI_3D 1S/C28H33F2N5O4/c1-27(2,31)25(37)32-22(16-39-15-19-9-10-20(29)21(30)13-19)24(36)35-12-11-23-28(17-35,26(38)34(3)33-23)14-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-17,31H2,1-3H3,(H,32,37)/t22-,28-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,17,18,8,24,25,26,19,9,10,11,12,27,13,15,16,14,28,20,38,39,32,33,29,30,31,35,36,34,37/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;s13;s17;;s13s14s19;;;;s9s20;s10;;s15s26;s16s21s22;d13;s14s23s29;s15s18s19;s28;s16s27;d14;d15;d16;s25s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;/rC:2.2478,5.7386,0;3.0568,5.1507,0;1.3319,5.3373,0;2.9487,4.1513,0;1.2238,4.3379,0;-6.0585,-.5131,0;-6.9253,-1.0119,0;-5.1888,-2.0145,0;2.0317,3.7399,0;-5.1903,-1.0093,0;-6.9238,-2.017,0;-6.0556,-2.5235,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.2346,1.8624,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-2.8725,3.2295,0;-4.6016,2.2245,0;4.2858,.5023,0;1.9242,2.7457,0;-4.3257,-.5068,0;-2.5966,.4982,0;-1.732,1.0008,0;-3.7371,2.727,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-4.2396,3.5915,0;-2.2346,1.8653,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.732,.9949,0;-3.4612,-.0043,0;-7.7906,-2.5158,0;-6.0541,-3.5235,0;2.3016,6.2357,0;3.5139,5.3534,0;.9287,5.633,0;3.3532,3.8574,0;.7658,4.1372,0;-6.0593,-.0131,0;-7.3583,-.7619,0;-4.7547,-2.2626,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.6213,2.7972,0;-3.1238,3.6618,0;-2.4402,3.4808,0;-4.8529,2.6567,0;-4.3504,1.7922,0;-5.0339,1.9732,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-4.0745,-.9391,0;-4.577,-.0745,0;-2.8479,.9305,0;-2.3454,.066,0;-1.4808,.5685,0;-3.9909,4.0253,0;-4.7396,3.5901,0;-1.9858,2.2991,0;

Duplicates CHEMBL111026_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p0.sdf

Formula	C₂₈H₃₃F₂N₅O₄
MW	541.6
InChIKey	LNGBRCMHOMMAIO-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.65
logP	2.3955
PSA	117.33
MR	151.293
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.16536
PM7_Total_Energy_ev	-6927.143
PM7_Electronic_Energy_ev	-66995.93286
PM7_Dipole_Debye	3.65231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	519.08
PM7_COSMO_Volue_cubic_ang	644.59
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.7708122012292282
OPENEYE_Name	~{N}-[(1~{R})-2-[(3~{a}~{R})-3~{a}-benzyl-2-methyl-3-oxo-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3,4-difluorophenyl)methoxymethyl]-2-oxo-ethyl]-2-amino-2-methyl-propanamide
SMILES	c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccc(c(c4)F)F)NC(=O)C(C)(C)N
Canonical_SMILES	O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C(N)(C)C)COCc1ccc(c(c1)F)F
InChI	1/C28H33F2N5O4/c1-27(2,31)25(37)32-22(16-39-15-19-9-10-20(29)21(30)13-19)24(36)35-12-11-23-28(17-35,26(38)34(3)33-23)14-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-17,31H2,1-3H3,(H,32,37)/f/h32H
InChI_3D	1S/C28H33F2N5O4/c1-27(2,31)25(37)32-22(16-39-15-19-9-10-20(29)21(30)13-19)24(36)35-12-11-23-28(17-35,26(38)34(3)33-23)14-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-17,31H2,1-3H3,(H,32,37)/t22-,28-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,17,18,8,24,25,26,19,9,10,11,12,27,13,15,16,14,28,20,38,39,32,33,29,30,31,35,36,34,37/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;s13;s17;;s13s14s19;;;;s9s20;s10;;s15s26;s16s21s22;d13;s14s23s29;s15s18s19;s28;s16s27;d14;d15;d16;s25s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;/rC:2.2478,5.7386,0;3.0568,5.1507,0;1.3319,5.3373,0;2.9487,4.1513,0;1.2238,4.3379,0;-6.0585,-.5131,0;-6.9253,-1.0119,0;-5.1888,-2.0145,0;2.0317,3.7399,0;-5.1903,-1.0093,0;-6.9238,-2.017,0;-6.0556,-2.5235,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.2346,1.8624,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-2.8725,3.2295,0;-4.6016,2.2245,0;4.2858,.5023,0;1.9242,2.7457,0;-4.3257,-.5068,0;-2.5966,.4982,0;-1.732,1.0008,0;-3.7371,2.727,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-4.2396,3.5915,0;-2.2346,1.8653,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.732,.9949,0;-3.4612,-.0043,0;-7.7906,-2.5158,0;-6.0541,-3.5235,0;2.3016,6.2357,0;3.5139,5.3534,0;.9287,5.633,0;3.3532,3.8574,0;.7658,4.1372,0;-6.0593,-.0131,0;-7.3583,-.7619,0;-4.7547,-2.2626,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.6213,2.7972,0;-3.1238,3.6618,0;-2.4402,3.4808,0;-4.8529,2.6567,0;-4.3504,1.7922,0;-5.0339,1.9732,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-4.0745,-.9391,0;-4.577,-.0745,0;-2.8479,.9305,0;-2.3454,.066,0;-1.4808,.5685,0;-3.9909,4.0253,0;-4.7396,3.5901,0;-1.9858,2.2991,0;
Duplicates	CHEMBL111026_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p0.sdf