CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109980_p7 (10762)

Formula C₂₈H₃₂F₅N₆O₄

MW 611.6

InChIKey QUAJHCSLZMRTTM-BZQJBDBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.13

logP 1.3059

PSA 131.84

MR 155.344

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.47877

PM7_Total_Energy_ev -8491.21134

PM7_Electronic_Energy_ev -82912.16503

PM7_Dipole_Debye 26.29689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.237

PM7_LUMO_Energy_ev -3.488

PM7_COSMO_Area_square_ang 532.59

PM7_COSMO_Volue_cubic_ang 691.61

PM7_Electron_Affinity_ev 3.488

PM7_Ionization_Energy_ev 11.237

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -7.3625

PM7_Electronigativity_ev 7.3625

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 6.995277616466641

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

SMILES c1ccnc(c1)CC23C(=NN(C2=O)CC(F)(F)F)CCN(C3)C(=O)C(COCc4ccc(cc4F)F)NC(=O)C(C)(C)[NH3+]

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([NH3+])(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)/p+1/fC28H32F5N6O4/h34,36H/q+1

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)/p+1/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:1.326,5.325,0;2.2384,5.7343,0;-4.7473,4.4531,0;-5.2499,5.3177,0;1.2185,4.3307,0;-3.7523,6.194,0;3.0516,5.1434,0;-3.7421,4.459,0;-4.7575,6.1881,0;-3.2395,5.3295,0;2.0317,3.7399,0;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;-3.2396,3.5945,0;1.9242,2.7457,0;4.2858,.5023,0;-2.2346,1.8653,0;-1.732,1.0008,0;-4.3287,.4932,0;5.2858,.5023,0;2.9523,4.1432,0;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;-5.2638,7.0504,0;-2.2395,5.3353,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;.9215,5.6189,0;2.2899,6.2317,0;-4.9954,4.019,0;-5.7499,5.3148,0;.7614,4.1281,0;-3.5061,6.6292,0;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;-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;-3.6719,3.3432,0;-2.8073,3.8457,0;2.4213,2.6919,0;1.4271,2.7994,0;4.2858,.0023,0;4.2858,1.0023,0;-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 CHEMBL109980_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p7.sdf

Formula	C₂₈H₃₂F₅N₆O₄
MW	611.6
InChIKey	QUAJHCSLZMRTTM-BZQJBDBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.13
logP	1.3059
PSA	131.84
MR	155.344
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.47877
PM7_Total_Energy_ev	-8491.21134
PM7_Electronic_Energy_ev	-82912.16503
PM7_Dipole_Debye	26.29689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.237
PM7_LUMO_Energy_ev	-3.488
PM7_COSMO_Area_square_ang	532.59
PM7_COSMO_Volue_cubic_ang	691.61
PM7_Electron_Affinity_ev	3.488
PM7_Ionization_Energy_ev	11.237
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-7.3625
PM7_Electronigativity_ev	7.3625
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	6.995277616466641
OPENEYE_Name	[2-[[(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]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccnc(c1)CC23C(=NN(C2=O)CC(F)(F)F)CCN(C3)C(=O)C(COCc4ccc(cc4F)F)NC(=O)C(C)(C)[NH3+]
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([NH3+])(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)/p+1/fC28H32F5N6O4/h34,36H/q+1
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)/p+1/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:1.326,5.325,0;2.2384,5.7343,0;-4.7473,4.4531,0;-5.2499,5.3177,0;1.2185,4.3307,0;-3.7523,6.194,0;3.0516,5.1434,0;-3.7421,4.459,0;-4.7575,6.1881,0;-3.2395,5.3295,0;2.0317,3.7399,0;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;-3.2396,3.5945,0;1.9242,2.7457,0;4.2858,.5023,0;-2.2346,1.8653,0;-1.732,1.0008,0;-4.3287,.4932,0;5.2858,.5023,0;2.9523,4.1432,0;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;-5.2638,7.0504,0;-2.2395,5.3353,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;.9215,5.6189,0;2.2899,6.2317,0;-4.9954,4.019,0;-5.7499,5.3148,0;.7614,4.1281,0;-3.5061,6.6292,0;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;-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;-3.6719,3.3432,0;-2.8073,3.8457,0;2.4213,2.6919,0;1.4271,2.7994,0;4.2858,.0023,0;4.2858,1.0023,0;-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	CHEMBL109980_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109980_p7.sdf