CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111026_s0_p7 (11956)

Formula C₂₈H₃₄F₂N₅O₄

MW 542.61

InChIKey LNGBRCMHOMMAIO-LTNBSUSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.65

logP 0.9784

PSA 118.95

MR 152.551

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.11984

PM7_Total_Energy_ev -6934.47718

PM7_Electronic_Energy_ev -67472.40009

PM7_Dipole_Debye 22.11623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 518.74

PM7_COSMO_Volue_cubic_ang 647.06

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -7.2505

PM7_Electronigativity_ev 7.2505

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 6.965648635219292

OPENEYE_Name [2-[[(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]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccc(c(c4)F)F)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C([NH3+])(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)/p+1/fC28H34F2N5O4/h31-32H/q+1

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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-3.2459,5.3272,0;-3.7447,6.194,0;-4.7473,4.4576,0;2.0317,3.7399,0;-3.7421,4.459,0;-4.7499,6.1926,0;-5.2563,5.3243,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.4641,.9957,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-4.8312,1.3578,0;-5.1932,-.0093,0;4.2858,.5023,0;1.9242,2.7457,0;-3.2396,3.5945,0;-2.2346,1.8653,0;-1.732,1.0008,0;-4.3287,.4932,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-3.8261,-.3714,0;-2.5966,.4982,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.467,1.9957,0;-2.7371,2.7299,0;-5.2486,7.0593,0;-6.2563,5.3229,0;2.3016,6.2357,0;3.5139,5.3534,0;.9287,5.633,0;3.3532,3.8574,0;.7658,4.1372,0;-2.7459,5.328,0;-3.4947,6.627,0;-4.9954,4.0234,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-5.2635,1.1065,0;-4.3989,1.609,0;-5.0824,1.79,0;-4.942,-.4416,0;-5.4445,.423,0;-5.6255,-.2606,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-3.6719,3.3432,0;-2.8073,3.8457,0;-1.8023,2.1166,0;-2.6668,1.6141,0;-1.4808,.5685,0;-3.3939,-.1201,0;-4.2584,-.6226,0;-2.5952,-.0018,0;-3.5749,-.8037,0;

Duplicates CHEMBL111026_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p7.sdf

Formula	C₂₈H₃₄F₂N₅O₄
MW	542.61
InChIKey	LNGBRCMHOMMAIO-LTNBSUSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.65
logP	0.9784
PSA	118.95
MR	152.551
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.11984
PM7_Total_Energy_ev	-6934.47718
PM7_Electronic_Energy_ev	-67472.40009
PM7_Dipole_Debye	22.11623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	518.74
PM7_COSMO_Volue_cubic_ang	647.06
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-7.2505
PM7_Electronigativity_ev	7.2505
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	6.965648635219292
OPENEYE_Name	[2-[[(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]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccc(c(c4)F)F)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C([NH3+])(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)/p+1/fC28H34F2N5O4/h31-32H/q+1
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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-3.2459,5.3272,0;-3.7447,6.194,0;-4.7473,4.4576,0;2.0317,3.7399,0;-3.7421,4.459,0;-4.7499,6.1926,0;-5.2563,5.3243,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.4641,.9957,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-4.8312,1.3578,0;-5.1932,-.0093,0;4.2858,.5023,0;1.9242,2.7457,0;-3.2396,3.5945,0;-2.2346,1.8653,0;-1.732,1.0008,0;-4.3287,.4932,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-3.8261,-.3714,0;-2.5966,.4982,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.467,1.9957,0;-2.7371,2.7299,0;-5.2486,7.0593,0;-6.2563,5.3229,0;2.3016,6.2357,0;3.5139,5.3534,0;.9287,5.633,0;3.3532,3.8574,0;.7658,4.1372,0;-2.7459,5.328,0;-3.4947,6.627,0;-4.9954,4.0234,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-5.2635,1.1065,0;-4.3989,1.609,0;-5.0824,1.79,0;-4.942,-.4416,0;-5.4445,.423,0;-5.6255,-.2606,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-3.6719,3.3432,0;-2.8073,3.8457,0;-1.8023,2.1166,0;-2.6668,1.6141,0;-1.4808,.5685,0;-3.3939,-.1201,0;-4.2584,-.6226,0;-2.5952,-.0018,0;-3.5749,-.8037,0;
Duplicates	CHEMBL111026_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111026_s0_p7.sdf