CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198518_p7 (2541439)

Formula C₂₈H₄₃N₆O₃

MW 511.69

InChIKey YNBTWAWJCBMXBG-AAMXGCAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 5.2371

PSA 106.49

MR 148.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.49958

PM7_Total_Energy_ev -6015.6824

PM7_Electronic_Energy_ev -65398.98511

PM7_Dipole_Debye 13.18397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.898

PM7_LUMO_Energy_ev -2.704

PM7_COSMO_Area_square_ang 494.68

PM7_COSMO_Volue_cubic_ang 670.51

PM7_Electron_Affinity_ev 2.704

PM7_Ionization_Energy_ev 11.898

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 5.797759517076354

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

SMILES c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CC[NH+]3CCCCC3)C4CCCC4)c5c(noc5C)C

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1c(C)noc1C)CC[NH+]1CCCCC1

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)/p+1/fC28H43N6O3/h29-30,33H/q+1

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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-4.4821,5.8644,0;-5.8307,7.0305,0;-4.8595,6.7921,0;-3.485,5.9392,0;-6.2104,7.9573,0;-6.5952,6.3861,0;-2.8407,5.1744,0;-4.0661,2.1807,0;-2.8862,10.0942,0;-3.6768,10.7092,0;;-6.638,.1892,0;-.8675,.4975,0;.8675,.4975,0;-3.2246,9.1517,0;-4.5073,10.1441,0;-5.8732,.8335,0;-5.9937,-.5756,0;-.8675,1.5027,0;.8675,1.5027,0;-4.224,9.1848,0;-5.2289,.0687,0;-5.6836,8.8073,0;-6.5201,5.3889,0;-3.3014,2.825,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.5366,3.4692,0;-3.2419,6.9096,0;-7.2093,7.8849,0;-4.0954,7.4396,0;0,2.0104,0;-3.1809,4.234,0;-3.8906,1.1962,0;-1.8562,5.35,0;-5.0065,2.5208,0;-7.448,6.9091,0;-4.7455,5.4394,0;-2.6225,10.519,0;-2.436,9.8767,0;-3.9995,11.0911,0;-3.3305,11.0698,0;.321,-.3833,0;-.321,-.3833,0;-7.0204,-.133,0;-6.9601,.5716,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.739,9.0324,0;-3.2928,8.6564,0;-4.9696,9.9538,0;-4.7443,10.5844,0;-6.1954,1.2159,0;-5.4908,1.1556,0;-5.6716,-.958,0;-6.3761,-.8978,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.7159,9.0952,0;-4.9068,-.3137,0;-6.1086,9.0707,0;-5.2586,8.5439,0;-5.4202,9.2323,0;-6.0216,5.4264,0;-7.0187,5.3514,0;-6.4826,4.8903,0;-2.9792,2.4426,0;-3.6235,3.2073,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.2144,3.0869,0;-3.6731,4.1462,0;-3.4204,1.0261,0;.3221,2.3928,0;

Duplicates CHEMBL5198518_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p7.sdf

Formula	C₂₈H₄₃N₆O₃
MW	511.69
InChIKey	YNBTWAWJCBMXBG-AAMXGCAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	5.2371
PSA	106.49
MR	148.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.49958
PM7_Total_Energy_ev	-6015.6824
PM7_Electronic_Energy_ev	-65398.98511
PM7_Dipole_Debye	13.18397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.898
PM7_LUMO_Energy_ev	-2.704
PM7_COSMO_Area_square_ang	494.68
PM7_COSMO_Volue_cubic_ang	670.51
PM7_Electron_Affinity_ev	2.704
PM7_Ionization_Energy_ev	11.898
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	5.797759517076354
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)pyrazole-3-carboxamide
SMILES	c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CC[NH+]3CCCCC3)C4CCCC4)c5c(noc5C)C
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1c(C)noc1C)CC[NH+]1CCCCC1
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)/p+1/fC28H43N6O3/h29-30,33H/q+1
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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-4.4821,5.8644,0;-5.8307,7.0305,0;-4.8595,6.7921,0;-3.485,5.9392,0;-6.2104,7.9573,0;-6.5952,6.3861,0;-2.8407,5.1744,0;-4.0661,2.1807,0;-2.8862,10.0942,0;-3.6768,10.7092,0;;-6.638,.1892,0;-.8675,.4975,0;.8675,.4975,0;-3.2246,9.1517,0;-4.5073,10.1441,0;-5.8732,.8335,0;-5.9937,-.5756,0;-.8675,1.5027,0;.8675,1.5027,0;-4.224,9.1848,0;-5.2289,.0687,0;-5.6836,8.8073,0;-6.5201,5.3889,0;-3.3014,2.825,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.5366,3.4692,0;-3.2419,6.9096,0;-7.2093,7.8849,0;-4.0954,7.4396,0;0,2.0104,0;-3.1809,4.234,0;-3.8906,1.1962,0;-1.8562,5.35,0;-5.0065,2.5208,0;-7.448,6.9091,0;-4.7455,5.4394,0;-2.6225,10.519,0;-2.436,9.8767,0;-3.9995,11.0911,0;-3.3305,11.0698,0;.321,-.3833,0;-.321,-.3833,0;-7.0204,-.133,0;-6.9601,.5716,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.739,9.0324,0;-3.2928,8.6564,0;-4.9696,9.9538,0;-4.7443,10.5844,0;-6.1954,1.2159,0;-5.4908,1.1556,0;-5.6716,-.958,0;-6.3761,-.8978,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.7159,9.0952,0;-4.9068,-.3137,0;-6.1086,9.0707,0;-5.2586,8.5439,0;-5.4202,9.2323,0;-6.0216,5.4264,0;-7.0187,5.3514,0;-6.4826,4.8903,0;-2.9792,2.4426,0;-3.6235,3.2073,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.2144,3.0869,0;-3.6731,4.1462,0;-3.4204,1.0261,0;.3221,2.3928,0;
Duplicates	CHEMBL5198518_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198518_p7.sdf