CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196764_p0 (2539589)

Formula C₃₁H₄₁F₄N₅O₃

MW 607.7

InChIKey BYIWZHCUVXONNO-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.75

logP 6.4983

PSA 88.49

MR 158.559

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.50952

PM7_Total_Energy_ev -8040.58615

PM7_Electronic_Energy_ev -82764.63007

PM7_Dipole_Debye 10.19883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 553.68

PM7_COSMO_Volue_cubic_ang 760.59

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 2.9659736074270557

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide

SMILES c1cc(cc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)OCC(F)(F)F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccc(cc1OCC(F)(F)F)F)CCN1CCCCC1

InChI 1/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/f/h36-37H

InChI_3D 1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/t23-/m0/s1

AuxInfo 1/1/N:14,12,13,16,17,15,20,21,18,19,2,1,27,22,23,28,3,26,4,29,7,25,30,24,5,9,8,6,11,10,31,40,41,42,43,36,35,32,34,33,38,37,39/E:(2,3)(4,5)(7,8)(9,10)(14,15)(33,34,35)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;s4;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;s11;;s27;;s26s27;s29;d9;s8s24s32;s22s23s28;s10s30;s11s25;d10;d11;s6s29;s7;s31;s31;s31;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;/rC:5.759,5.1936,0;6.5713,4.6014,0;5.5492,3.1995,0;3.0853,5.0657,0;4.846,4.7857,0;4.7369,3.7916,0;6.4705,3.6014,0;4.0379,5.3748,0;2.5,5.8764,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;3.7146,2.3935,0;0,5.0104,0;3.607,1.3993,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;3.8221,3.3877,0;7.2786,3.0123,0;4.6012,1.2917,0;2.6128,1.5069,0;3.4994,.4051,0;5.8114,5.6909,0;7.0278,4.8054,0;5.4947,2.7024,0;2.93,4.5904,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.2175,2.4473,0;4.2117,2.3397,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;

Duplicates CHEMBL5196764_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p0.sdf

Formula	C₃₁H₄₁F₄N₅O₃
MW	607.7
InChIKey	BYIWZHCUVXONNO-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.75
logP	6.4983
PSA	88.49
MR	158.559
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.50952
PM7_Total_Energy_ev	-8040.58615
PM7_Electronic_Energy_ev	-82764.63007
PM7_Dipole_Debye	10.19883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	553.68
PM7_COSMO_Volue_cubic_ang	760.59
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	2.9659736074270557
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide
SMILES	c1cc(cc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)OCC(F)(F)F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccc(cc1OCC(F)(F)F)F)CCN1CCCCC1
InChI	1/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/f/h36-37H
InChI_3D	1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/t23-/m0/s1
AuxInfo	1/1/N:14,12,13,16,17,15,20,21,18,19,2,1,27,22,23,28,3,26,4,29,7,25,30,24,5,9,8,6,11,10,31,40,41,42,43,36,35,32,34,33,38,37,39/E:(2,3)(4,5)(7,8)(9,10)(14,15)(33,34,35)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;s4;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;s11;;s27;;s26s27;s29;d9;s8s24s32;s22s23s28;s10s30;s11s25;d10;d11;s6s29;s7;s31;s31;s31;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;/rC:5.759,5.1936,0;6.5713,4.6014,0;5.5492,3.1995,0;3.0853,5.0657,0;4.846,4.7857,0;4.7369,3.7916,0;6.4705,3.6014,0;4.0379,5.3748,0;2.5,5.8764,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;3.7146,2.3935,0;0,5.0104,0;3.607,1.3993,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;3.8221,3.3877,0;7.2786,3.0123,0;4.6012,1.2917,0;2.6128,1.5069,0;3.4994,.4051,0;5.8114,5.6909,0;7.0278,4.8054,0;5.4947,2.7024,0;2.93,4.5904,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.2175,2.4473,0;4.2117,2.3397,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;
Duplicates	CHEMBL5196764_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p0.sdf