CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102287_s0_t1 (2432)

Formula C₂₅H₃₁N₅O₃

MW 449.55

InChIKey GPXMHLKBVVKXLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.8166

PSA 103.34

MR 131.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.64036

PM7_Total_Energy_ev -5306.40901

PM7_Electronic_Energy_ev -47952.74523

PM7_Dipole_Debye 6.22703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 476.47

PM7_COSMO_Volue_cubic_ang 550.45

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.536340466427473

OPENEYE_Name ethyl (2~{R})-2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-4-oxo-butanoate

SMILES c1cc(ccc1C(C(=O)OCC)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N

Canonical_SMILES CCOC(=O)[C@@H](c1ccc(cc1)N)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3

InChI_3D 1S/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:21,20,24,1,2,3,4,7,15,16,8,17,18,22,9,23,12,19,5,6,25,10,11,13,14,30,26,27,28,29,31,32,33/E:(4,5)(6,7)(9,10)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;;s15;s16;s15s16;s12;;s13;s19;s21;s5s14s22;s8d9;s10d12;s13s17s18;s11s12s23;s6;d13;d14;s14s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s30;s7;s8;s9;/rC:8.3006,5.7363,0;8.2385,7.4702,0;9.3052,5.7723,0;9.243,7.5062,0;7.7724,6.5854,0;9.7815,6.6575,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;6.0952,4.524,0;5.0241,6.4869,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;2.4947,7.2628,0;6.0593,5.5234,0;3.0029,1.262,0;3.4941,7.2986,0;6.0235,6.5227,0;0,-1.0058,0;2.6938,-1.3184,0;5.2476,3.9933,0;2.6938,.311,0;10.7808,6.6933,0;6.9785,4.0554,0;4.5555,5.6035,0;4.4934,7.3345,0;8.0657,5.295,0;7.9725,7.8936,0;9.5693,5.3478,0;9.476,7.9486,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;2.4768,7.7625,0;2.5126,6.7631,0;1.995,7.2449,0;6.559,5.5413,0;5.5597,5.5055,0;3.4784,1.1075,0;2.5273,1.4166,0;3.512,6.799,0;3.4762,7.7983,0;6.0056,7.0224,0;11.0462,6.2695,0;11.0152,7.135,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL102287_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102287_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102287_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102287_s0_t1.sdf

Formula	C₂₅H₃₁N₅O₃
MW	449.55
InChIKey	GPXMHLKBVVKXLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.8166
PSA	103.34
MR	131.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.64036
PM7_Total_Energy_ev	-5306.40901
PM7_Electronic_Energy_ev	-47952.74523
PM7_Dipole_Debye	6.22703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	476.47
PM7_COSMO_Volue_cubic_ang	550.45
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.536340466427473
OPENEYE_Name	ethyl (2~{R})-2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-4-oxo-butanoate
SMILES	c1cc(ccc1C(C(=O)OCC)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	CCOC(=O)[C@@H](c1ccc(cc1)N)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3
InChI_3D	1S/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:21,20,24,1,2,3,4,7,15,16,8,17,18,22,9,23,12,19,5,6,25,10,11,13,14,30,26,27,28,29,31,32,33/E:(4,5)(6,7)(9,10)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;;s15;s16;s15s16;s12;;s13;s19;s21;s5s14s22;s8d9;s10d12;s13s17s18;s11s12s23;s6;d13;d14;s14s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s30;s7;s8;s9;/rC:8.3006,5.7363,0;8.2385,7.4702,0;9.3052,5.7723,0;9.243,7.5062,0;7.7724,6.5854,0;9.7815,6.6575,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;6.0952,4.524,0;5.0241,6.4869,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;2.4947,7.2628,0;6.0593,5.5234,0;3.0029,1.262,0;3.4941,7.2986,0;6.0235,6.5227,0;0,-1.0058,0;2.6938,-1.3184,0;5.2476,3.9933,0;2.6938,.311,0;10.7808,6.6933,0;6.9785,4.0554,0;4.5555,5.6035,0;4.4934,7.3345,0;8.0657,5.295,0;7.9725,7.8936,0;9.5693,5.3478,0;9.476,7.9486,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;2.4768,7.7625,0;2.5126,6.7631,0;1.995,7.2449,0;6.559,5.5413,0;5.5597,5.5055,0;3.4784,1.1075,0;2.5273,1.4166,0;3.512,6.799,0;3.4762,7.7983,0;6.0056,7.0224,0;11.0462,6.2695,0;11.0152,7.135,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL102287_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102287_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102287_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102287_s0_t1.sdf