CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193953_p0 (2536510)

Formula C₃₁H₄₅N₅O₂

MW 519.73

InChIKey BEULUOOKZZIGIY-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 12

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 5.62

logP 6.0349

PSA 79.26

MR 157.043

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.75816

PM7_Total_Energy_ev -5936.73129

PM7_Electronic_Energy_ev -66321.49425

PM7_Dipole_Debye 9.32454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 520.19

PM7_COSMO_Volue_cubic_ang 694.34

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.2680403788634096

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2,6-dimethylphenyl)pyrazole-3-carboxamide

SMILES c1cc(c(c(c1)C)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)C

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1c(C)cccc1C)CCN1CCCCC1

InChI 1/C31H45N5O2/c1-22-10-8-11-23(2)30(22)28-21-27(34-36(28)26-14-4-5-15-26)31(38)33-25(16-19-35-17-6-3-7-18-35)20-29(37)32-24-12-9-13-24/h8,10-11,21,24-26H,3-7,9,12-20H2,1-2H3,(H,32,37)(H,33,38)/f/h32-33H

InChI_3D 1S/C31H45N5O2/c1-22-10-8-11-23(2)30(22)28-21-27(34-36(28)26-14-4-5-15-26)31(38)33-25(16-19-35-17-6-3-7-18-35)20-29(37)32-24-12-9-13-24/h8,10-11,21,24-26H,3-7,9,12-20H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1

AuxInfo 1/1/N:26,27,14,12,13,16,17,1,15,2,3,20,21,18,19,29,22,23,30,28,4,6,7,25,31,24,9,8,11,5,10,36,35,32,34,33,38,37/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(17,18)(22,23)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4s5;s4;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;s6;s7;s11;;s29;s28s29;d9;s8s24s32;s22s23s30;s10s31;s11s25;d10;d11;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;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;/rC:7.0776,3.1699,0;7.1779,4.1649,0;6.1598,2.7598,0;3.0853,5.0657,0;5.452,4.3439,0;6.3698,4.7539,0;5.3424,3.3447,0;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;6.4744,5.7484,0;4.4294,2.9368,0;-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;7.4829,2.8771,0;7.6344,4.3688,0;6.1097,2.2623,0;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;5.9772,5.8008,0;6.9717,5.6961,0;6.5267,6.2457,0;4.2254,3.3933,0;4.6334,2.4803,0;3.9729,2.7328,0;-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 CHEMBL5193953_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193953_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193953_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193953_p0.sdf

Formula	C₃₁H₄₅N₅O₂
MW	519.73
InChIKey	BEULUOOKZZIGIY-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	12
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	5.62
logP	6.0349
PSA	79.26
MR	157.043
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.75816
PM7_Total_Energy_ev	-5936.73129
PM7_Electronic_Energy_ev	-66321.49425
PM7_Dipole_Debye	9.32454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	520.19
PM7_COSMO_Volue_cubic_ang	694.34
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.2680403788634096
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2,6-dimethylphenyl)pyrazole-3-carboxamide
SMILES	c1cc(c(c(c1)C)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)C
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1c(C)cccc1C)CCN1CCCCC1
InChI	1/C31H45N5O2/c1-22-10-8-11-23(2)30(22)28-21-27(34-36(28)26-14-4-5-15-26)31(38)33-25(16-19-35-17-6-3-7-18-35)20-29(37)32-24-12-9-13-24/h8,10-11,21,24-26H,3-7,9,12-20H2,1-2H3,(H,32,37)(H,33,38)/f/h32-33H
InChI_3D	1S/C31H45N5O2/c1-22-10-8-11-23(2)30(22)28-21-27(34-36(28)26-14-4-5-15-26)31(38)33-25(16-19-35-17-6-3-7-18-35)20-29(37)32-24-12-9-13-24/h8,10-11,21,24-26H,3-7,9,12-20H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
AuxInfo	1/1/N:26,27,14,12,13,16,17,1,15,2,3,20,21,18,19,29,22,23,30,28,4,6,7,25,31,24,9,8,11,5,10,36,35,32,34,33,38,37/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(17,18)(22,23)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4s5;s4;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;s6;s7;s11;;s29;s28s29;d9;s8s24s32;s22s23s30;s10s31;s11s25;d10;d11;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;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;/rC:7.0776,3.1699,0;7.1779,4.1649,0;6.1598,2.7598,0;3.0853,5.0657,0;5.452,4.3439,0;6.3698,4.7539,0;5.3424,3.3447,0;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;6.4744,5.7484,0;4.4294,2.9368,0;-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;7.4829,2.8771,0;7.6344,4.3688,0;6.1097,2.2623,0;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;5.9772,5.8008,0;6.9717,5.6961,0;6.5267,6.2457,0;4.2254,3.3933,0;4.6334,2.4803,0;3.9729,2.7328,0;-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	CHEMBL5193953_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193953_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193953_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193953_p0.sdf