CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198518_p0 (2541438)

Formula C₂₈H₄₂N₆O₃

MW 510.68

InChIKey YNBTWAWJCBMXBG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 5.0229

PSA 105.29

MR 147.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.3149

PM7_Total_Energy_ev -6007.5217

PM7_Electronic_Energy_ev -64412.30341

PM7_Dipole_Debye 7.20649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 504.25

PM7_COSMO_Volue_cubic_ang 660.68

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.340774544091931

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

SMILES c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CCN3CCCCC3)C4CCCC4)c5c(noc5C)C

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1c(C)noc1C)CCN1CCCCC1

InChI 1/C28H42N6O3/c1-19-27(20(2)37-32-19)25-18-24(31-34(25)23-11-4-5-12-23)28(36)30-22(13-16-33-14-6-3-7-15-33)17-26(35)29-21-9-8-10-21/h18,21-23H,3-17H2,1-2H3,(H,29,35)(H,30,36)/f/h29-30H

InChI_3D 1S/C28H42N6O3/c1-19-27(20(2)37-32-19)25-18-24(31-34(25)23-11-4-5-12-23)28(36)30-22(13-16-33-14-6-3-7-15-33)17-26(35)29-21-9-8-10-21/h18,21-23H,3-17H2,1-2H3,(H,29,35)(H,30,36)/t22-/m0/s1

AuxInfo 1/1/N:23,24,11,9,10,13,14,12,17,18,15,16,26,19,20,27,25,1,5,6,22,28,21,4,3,8,2,7,34,33,29,30,32,31,36,35,37/E:(4,5)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;s2;d2;s4;;;s9;;;s11;s11;s9;s10;s12;s12;s13;s14;s15s16;s17s18;s5;s6;s8;;s26;s25s26;d4;d5;s3s21s29;s19s20s27;s7s28;s8s22;d7;d8;s6s30;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;/rC:-.9447,7.0957,0;-1.2247,8.8564,0;-.6356,8.0483,0;-.134,6.5104,0;-.918,9.8097,0;-2.2247,8.8561,0;-.134,5.5104,0;-3,4.0104,0;3.001,9.3023,0;2.7926,10.282,0;;-6.25,2.1444,0;-.8675,.4975,0;.8675,.4975,0;2.135,8.7995,0;1.7935,10.3849,0;-5.25,2.1444,0;-6.25,3.1444,0;-.8675,1.5027,0;.8675,1.5027,0;1.392,9.4688,0;-5.25,3.1444,0;.0325,10.1204,0;-2.8097,8.0451,0;-2,4.0104,0;0,4.0104,0;0,3.0104,0;-1,4.0104,0;.6771,7.096,0;-1.7286,10.398,0;.3659,8.0511,0;0,2.0104,0;-1,5.0104,0;-3.5,3.1444,0;.732,5.0104,0;-3.5,4.8764,0;-2.5399,9.8055,0;-1.42,6.9404,0;3.4764,9.4572,0;3.2052,8.8458,0;2.7919,10.782,0;3.2898,10.3346,0;.321,-.3833,0;-.321,-.3833,0;-6.75,2.1444,0;-6.25,1.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.4295,8.3954,0;1.7637,8.4646,0;1.3172,10.5372,0;1.8958,10.8743,0;-5.25,1.6444,0;-4.75,2.1444,0;-6.25,3.6444,0;-6.75,3.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.958,9.7171,0;-5.25,3.6444,0;-.1228,10.5957,0;.1878,9.6451,0;.5077,10.2757,0;-2.4042,7.7525,0;-3.2152,8.3376,0;-3.1023,7.6396,0;-2,4.5104,0;-2,3.5104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,3.5104,0;-1.433,5.2604,0;-3.25,2.7114,0;

Duplicates CHEMBL5198518_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p0.sdf

Formula	C₂₈H₄₂N₆O₃
MW	510.68
InChIKey	YNBTWAWJCBMXBG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	5.0229
PSA	105.29
MR	147.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.3149
PM7_Total_Energy_ev	-6007.5217
PM7_Electronic_Energy_ev	-64412.30341
PM7_Dipole_Debye	7.20649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	504.25
PM7_COSMO_Volue_cubic_ang	660.68
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.340774544091931
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)pyrazole-3-carboxamide
SMILES	c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CCN3CCCCC3)C4CCCC4)c5c(noc5C)C
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1c(C)noc1C)CCN1CCCCC1
InChI	1/C28H42N6O3/c1-19-27(20(2)37-32-19)25-18-24(31-34(25)23-11-4-5-12-23)28(36)30-22(13-16-33-14-6-3-7-15-33)17-26(35)29-21-9-8-10-21/h18,21-23H,3-17H2,1-2H3,(H,29,35)(H,30,36)/f/h29-30H
InChI_3D	1S/C28H42N6O3/c1-19-27(20(2)37-32-19)25-18-24(31-34(25)23-11-4-5-12-23)28(36)30-22(13-16-33-14-6-3-7-15-33)17-26(35)29-21-9-8-10-21/h18,21-23H,3-17H2,1-2H3,(H,29,35)(H,30,36)/t22-/m0/s1
AuxInfo	1/1/N:23,24,11,9,10,13,14,12,17,18,15,16,26,19,20,27,25,1,5,6,22,28,21,4,3,8,2,7,34,33,29,30,32,31,36,35,37/E:(4,5)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;s2;d2;s4;;;s9;;;s11;s11;s9;s10;s12;s12;s13;s14;s15s16;s17s18;s5;s6;s8;;s26;s25s26;d4;d5;s3s21s29;s19s20s27;s7s28;s8s22;d7;d8;s6s30;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;/rC:-.9447,7.0957,0;-1.2247,8.8564,0;-.6356,8.0483,0;-.134,6.5104,0;-.918,9.8097,0;-2.2247,8.8561,0;-.134,5.5104,0;-3,4.0104,0;3.001,9.3023,0;2.7926,10.282,0;;-6.25,2.1444,0;-.8675,.4975,0;.8675,.4975,0;2.135,8.7995,0;1.7935,10.3849,0;-5.25,2.1444,0;-6.25,3.1444,0;-.8675,1.5027,0;.8675,1.5027,0;1.392,9.4688,0;-5.25,3.1444,0;.0325,10.1204,0;-2.8097,8.0451,0;-2,4.0104,0;0,4.0104,0;0,3.0104,0;-1,4.0104,0;.6771,7.096,0;-1.7286,10.398,0;.3659,8.0511,0;0,2.0104,0;-1,5.0104,0;-3.5,3.1444,0;.732,5.0104,0;-3.5,4.8764,0;-2.5399,9.8055,0;-1.42,6.9404,0;3.4764,9.4572,0;3.2052,8.8458,0;2.7919,10.782,0;3.2898,10.3346,0;.321,-.3833,0;-.321,-.3833,0;-6.75,2.1444,0;-6.25,1.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.4295,8.3954,0;1.7637,8.4646,0;1.3172,10.5372,0;1.8958,10.8743,0;-5.25,1.6444,0;-4.75,2.1444,0;-6.25,3.6444,0;-6.75,3.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.958,9.7171,0;-5.25,3.6444,0;-.1228,10.5957,0;.1878,9.6451,0;.5077,10.2757,0;-2.4042,7.7525,0;-3.2152,8.3376,0;-3.1023,7.6396,0;-2,4.5104,0;-2,3.5104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,3.5104,0;-1.433,5.2604,0;-3.25,2.7114,0;
Duplicates	CHEMBL5198518_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p0.sdf