CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187822_p0 (2529756)

Formula C₃₁H₄₅N₅O₂

MW 519.73

InChIKey GUMJYOLLEFQSSI-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 5.9805

PSA 79.26

MR 156.884

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.96114

PM7_Total_Energy_ev -5936.51856

PM7_Electronic_Energy_ev -65889.22407

PM7_Dipole_Debye 9.69145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 529.23

PM7_COSMO_Volue_cubic_ang 690.32

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.3119882474614517

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2-ethylphenyl)pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)CC

Canonical_SMILES CCc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CCN1CCCCC1

InChI 1/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/f/h32-33H

InChI_3D 1S/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/t25-/m0/s1

AuxInfo 1/1/N:26,27,14,2,12,13,1,16,17,15,4,20,21,18,19,3,29,22,23,30,28,5,7,25,31,24,6,9,8,11,10,36,35,32,34,33,38,37/E:(5,6)(8,9)(12,13)(14,15)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s7s26;s11;;s29;s28s29;d9;s8s24s32;s22s23s30;s10s31;s11s25;d10;d11;s1;s2;s3;s4;s5;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;/rC:6.5718,4.6067,0;6.4715,3.6117,0;5.7637,5.1958,0;5.5538,3.2016,0;3.0853,5.0657,0;4.846,4.7857,0;4.7363,3.7865,0;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;2.9103,2.9706,0;3.8233,3.3786,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;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;7.0283,4.8107,0;6.8768,3.3189,0;5.816,5.693,0;5.5036,2.7041,0;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;3.1143,2.5141,0;2.7063,3.4271,0;2.4538,2.7666,0;4.0273,2.9221,0;3.6194,3.8351,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;

Duplicates CHEMBL5187822_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p0.sdf

Formula	C₃₁H₄₅N₅O₂
MW	519.73
InChIKey	GUMJYOLLEFQSSI-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	5.9805
PSA	79.26
MR	156.884
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.96114
PM7_Total_Energy_ev	-5936.51856
PM7_Electronic_Energy_ev	-65889.22407
PM7_Dipole_Debye	9.69145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	529.23
PM7_COSMO_Volue_cubic_ang	690.32
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.3119882474614517
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2-ethylphenyl)pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)CC
Canonical_SMILES	CCc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CCN1CCCCC1
InChI	1/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/f/h32-33H
InChI_3D	1S/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/t25-/m0/s1
AuxInfo	1/1/N:26,27,14,2,12,13,1,16,17,15,4,20,21,18,19,3,29,22,23,30,28,5,7,25,31,24,6,9,8,11,10,36,35,32,34,33,38,37/E:(5,6)(8,9)(12,13)(14,15)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s7s26;s11;;s29;s28s29;d9;s8s24s32;s22s23s30;s10s31;s11s25;d10;d11;s1;s2;s3;s4;s5;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;/rC:6.5718,4.6067,0;6.4715,3.6117,0;5.7637,5.1958,0;5.5538,3.2016,0;3.0853,5.0657,0;4.846,4.7857,0;4.7363,3.7865,0;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;2.9103,2.9706,0;3.8233,3.3786,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;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;7.0283,4.8107,0;6.8768,3.3189,0;5.816,5.693,0;5.5036,2.7041,0;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;3.1143,2.5141,0;2.7063,3.4271,0;2.4538,2.7666,0;4.0273,2.9221,0;3.6194,3.8351,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;
Duplicates	CHEMBL5187822_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p0.sdf