CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109980_p0 (10761)

Formula C₂₈H₃₁F₅N₆O₄

MW 610.59

InChIKey QUAJHCSLZMRTTM-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.13

logP 2.723

PSA 130.22

MR 154.086

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.42539

PM7_Total_Energy_ev -8484.06997

PM7_Electronic_Energy_ev -82980.86328

PM7_Dipole_Debye 5.52958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 510.13

PM7_COSMO_Volue_cubic_ang 687.27

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.93167902365878

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

SMILES c1ccnc(c1)CC23C(=NN(C2=O)CC(F)(F)F)CCN(C3)C(=O)C(COCc4ccc(cc4F)F)NC(=O)C(C)(C)N

Canonical_SMILES Fc1ccc(c(c1)F)COC[C@H](C(=O)N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccn1)CC(F)(F)F)NC(=O)C(N)(C)C

InChI 1/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)/f/h36H

InChI_3D 1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)/t21-,27-/m1/s1

AuxInfo 1/1/N:20,21,1,2,5,3,4,16,7,17,6,23,22,25,18,24,8,9,11,10,26,12,14,15,13,27,19,28,39,40,41,42,43,33,29,34,30,32,31,36,37,35,38/E:(1,2)(31,32,33)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;;;;;s12;s16;;s12s13s18;;;s8;s11s19;;;s14s25;s15s20s21;s24;d7s11;d12;s13s24s30;s14s17s18;s27;s15s26;d13;d14;d15;s22s25;s9;s10;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s33;s34;/rC:1.326,5.325,0;2.2384,5.7343,0;-5.1844,-2.0145,0;-6.049,-2.5171,0;1.2185,4.3307,0;-6.9253,-1.0195,0;3.0516,5.1434,0;-5.1903,-1.0093,0;-6.9194,-2.0247,0;-6.0608,-.5067,0;2.0317,3.7399,0;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;-4.3257,-.5068,0;1.9242,2.7457,0;4.2858,.5023,0;-2.5966,.4982,0;-1.732,1.0008,0;-3.7371,2.727,0;5.2858,.5023,0;2.9523,4.1432,0;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;-7.7817,-2.531,0;-6.0666,.4933,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;.9215,5.6189,0;2.2899,6.2317,0;-4.7503,-2.2626,0;-6.0461,-3.0171,0;.7614,4.1281,0;-7.3605,-.7733,0;3.5078,5.3481,0;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;-4.0745,-.9391,0;-4.577,-.0745,0;2.4213,2.6919,0;1.4271,2.7994,0;4.2858,.0023,0;4.2858,1.0023,0;-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 CHEMBL109980_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p0.sdf

Formula	C₂₈H₃₁F₅N₆O₄
MW	610.59
InChIKey	QUAJHCSLZMRTTM-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.13
logP	2.723
PSA	130.22
MR	154.086
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.42539
PM7_Total_Energy_ev	-8484.06997
PM7_Electronic_Energy_ev	-82980.86328
PM7_Dipole_Debye	5.52958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	510.13
PM7_COSMO_Volue_cubic_ang	687.27
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.93167902365878
OPENEYE_Name	2-amino-~{N}-[(1~{R})-2-[(3~{a}~{R})-3-oxo-3~{a}-(2-pyridylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-1-[(2,4-difluorophenyl)methoxymethyl]-2-oxo-ethyl]-2-methyl-propanamide
SMILES	c1ccnc(c1)CC23C(=NN(C2=O)CC(F)(F)F)CCN(C3)C(=O)C(COCc4ccc(cc4F)F)NC(=O)C(C)(C)N
Canonical_SMILES	Fc1ccc(c(c1)F)COC[C@H](C(=O)N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccn1)CC(F)(F)F)NC(=O)C(N)(C)C
InChI	1/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)/f/h36H
InChI_3D	1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)/t21-,27-/m1/s1
AuxInfo	1/1/N:20,21,1,2,5,3,4,16,7,17,6,23,22,25,18,24,8,9,11,10,26,12,14,15,13,27,19,28,39,40,41,42,43,33,29,34,30,32,31,36,37,35,38/E:(1,2)(31,32,33)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;;;;;s12;s16;;s12s13s18;;;s8;s11s19;;;s14s25;s15s20s21;s24;d7s11;d12;s13s24s30;s14s17s18;s27;s15s26;d13;d14;d15;s22s25;s9;s10;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s33;s34;/rC:1.326,5.325,0;2.2384,5.7343,0;-5.1844,-2.0145,0;-6.049,-2.5171,0;1.2185,4.3307,0;-6.9253,-1.0195,0;3.0516,5.1434,0;-5.1903,-1.0093,0;-6.9194,-2.0247,0;-6.0608,-.5067,0;2.0317,3.7399,0;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;-4.3257,-.5068,0;1.9242,2.7457,0;4.2858,.5023,0;-2.5966,.4982,0;-1.732,1.0008,0;-3.7371,2.727,0;5.2858,.5023,0;2.9523,4.1432,0;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;-7.7817,-2.531,0;-6.0666,.4933,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;.9215,5.6189,0;2.2899,6.2317,0;-4.7503,-2.2626,0;-6.0461,-3.0171,0;.7614,4.1281,0;-7.3605,-.7733,0;3.5078,5.3481,0;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;-4.0745,-.9391,0;-4.577,-.0745,0;2.4213,2.6919,0;1.4271,2.7994,0;4.2858,.0023,0;4.2858,1.0023,0;-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	CHEMBL109980_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p0.sdf