CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197115_t0 (2539969)

Formula C₂₈H₃₁N₃O₅

MW 489.57

InChIKey GGSGXJSIXZLMEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.1805

PSA 93.89

MR 140.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.75276

PM7_Total_Energy_ev -5891.67689

PM7_Electronic_Energy_ev -58529.73593

PM7_Dipole_Debye 9.08062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 483.43

PM7_COSMO_Volue_cubic_ang 587.27

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.634996544886432

OPENEYE_Name 2-cyclopentyl-1-(2,6-dimethoxyphenyl)-6-hydroxy-5-[(3~{R})-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

SMILES c1ccc(cc1)C2CCN(C2)C(=O)c3c(n(c(nc3=O)C4CCCC4)c5c(cccc5OC)OC)O

Canonical_SMILES COc1cccc(c1n1c(nc(=O)c(c1O)C(=O)N1CC[C@@H](C1)c1ccccc1)C1CCCC1)OC

InChI 1/C28H31N3O5/c1-35-21-13-8-14-22(36-2)24(21)31-25(19-11-6-7-12-19)29-26(32)23(28(31)34)27(33)30-16-15-20(17-30)18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,34H,6-7,11-12,15-17H2,1-2H3

InChI_3D 1S/C28H31N3O5/c1-35-21-13-8-14-22(36-2)24(21)31-25(19-11-6-7-12-19)29-26(32)23(28(31)34)27(33)30-16-15-20(17-30)18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,34H,6-7,11-12,15-17H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:27,28,1,2,3,18,19,4,5,6,20,21,7,8,22,23,24,9,26,25,11,12,13,10,16,15,17,14,29,31,30,32,33,34,35,36/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)(21,22)(35,36)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;s13;;s13;;s18;s18;s19;;s22;;s9s22s24;s16s20s21;;;s15d16;s10s14s16;s17s23s24;d15;d17;s14;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s34;/rC:-5.6838,-4.2196,0;-5.0135,-4.9617,0;-5.3819,-3.2662,0;.8585,5.2677,0;-4.0312,-4.7482,0;-4.3996,-3.0528,0;-.0047,4.7627,0;1.7305,4.7677,0;-3.7193,-3.7927,0;.8674,3.2626,0;-.0046,3.7626,0;1.7394,3.7626,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;4.0007,.6895,0;4.2134,1.6682,0;3.0045,.587,0;3.3448,2.1728,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;2.6023,1.5026,0;-2.3856,3.3841,0;3.4714,3.7677,0;1.7348,0,0;.8674,1.5126,0;-1.513,-1.8771,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-1.5188,2.8854,0;2.6069,3.2652,0;-6.1724,-4.3258,0;-5.1665,-5.4377,0;-5.7186,-2.8967,0;.8563,5.7677,0;-3.696,-5.1193,0;-4.2486,-2.5761,0;-.4384,5.0114,0;2.162,5.0203,0;4.4977,.6353,0;3.9992,.1895,0;4.4182,2.1244,0;4.6883,1.5119,0;3.1069,.0976,0;2.5284,.4344,0;2.9733,2.5074,0;3.6393,2.5769,0;-1.058,-3.9157,0;-.5181,-3.5199,0;-.2464,-2.6673,0;-.4546,-2.0322,0;-2.5754,-2.0382,0;-2.7795,-2.6757,0;-1.955,-3.9182,0;2.3087,1.9074,0;-2.1363,3.8174,0;-2.635,2.9507,0;-2.819,3.6334,0;3.7227,3.3354,0;3.2201,4.2,0;3.9037,4.019,0;-1.2998,1.2513,0;

Duplicates CHEMBL5197115_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197115_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197115_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197115_t0.sdf

Formula	C₂₈H₃₁N₃O₅
MW	489.57
InChIKey	GGSGXJSIXZLMEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.1805
PSA	93.89
MR	140.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.75276
PM7_Total_Energy_ev	-5891.67689
PM7_Electronic_Energy_ev	-58529.73593
PM7_Dipole_Debye	9.08062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	483.43
PM7_COSMO_Volue_cubic_ang	587.27
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.634996544886432
OPENEYE_Name	2-cyclopentyl-1-(2,6-dimethoxyphenyl)-6-hydroxy-5-[(3~{R})-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILES	c1ccc(cc1)C2CCN(C2)C(=O)c3c(n(c(nc3=O)C4CCCC4)c5c(cccc5OC)OC)O
Canonical_SMILES	COc1cccc(c1n1c(nc(=O)c(c1O)C(=O)N1CC[C@@H](C1)c1ccccc1)C1CCCC1)OC
InChI	1/C28H31N3O5/c1-35-21-13-8-14-22(36-2)24(21)31-25(19-11-6-7-12-19)29-26(32)23(28(31)34)27(33)30-16-15-20(17-30)18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,34H,6-7,11-12,15-17H2,1-2H3
InChI_3D	1S/C28H31N3O5/c1-35-21-13-8-14-22(36-2)24(21)31-25(19-11-6-7-12-19)29-26(32)23(28(31)34)27(33)30-16-15-20(17-30)18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,34H,6-7,11-12,15-17H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:27,28,1,2,3,18,19,4,5,6,20,21,7,8,22,23,24,9,26,25,11,12,13,10,16,15,17,14,29,31,30,32,33,34,35,36/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)(21,22)(35,36)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;s13;;s13;;s18;s18;s19;;s22;;s9s22s24;s16s20s21;;;s15d16;s10s14s16;s17s23s24;d15;d17;s14;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s34;/rC:-5.6838,-4.2196,0;-5.0135,-4.9617,0;-5.3819,-3.2662,0;.8585,5.2677,0;-4.0312,-4.7482,0;-4.3996,-3.0528,0;-.0047,4.7627,0;1.7305,4.7677,0;-3.7193,-3.7927,0;.8674,3.2626,0;-.0046,3.7626,0;1.7394,3.7626,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;4.0007,.6895,0;4.2134,1.6682,0;3.0045,.587,0;3.3448,2.1728,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;2.6023,1.5026,0;-2.3856,3.3841,0;3.4714,3.7677,0;1.7348,0,0;.8674,1.5126,0;-1.513,-1.8771,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-1.5188,2.8854,0;2.6069,3.2652,0;-6.1724,-4.3258,0;-5.1665,-5.4377,0;-5.7186,-2.8967,0;.8563,5.7677,0;-3.696,-5.1193,0;-4.2486,-2.5761,0;-.4384,5.0114,0;2.162,5.0203,0;4.4977,.6353,0;3.9992,.1895,0;4.4182,2.1244,0;4.6883,1.5119,0;3.1069,.0976,0;2.5284,.4344,0;2.9733,2.5074,0;3.6393,2.5769,0;-1.058,-3.9157,0;-.5181,-3.5199,0;-.2464,-2.6673,0;-.4546,-2.0322,0;-2.5754,-2.0382,0;-2.7795,-2.6757,0;-1.955,-3.9182,0;2.3087,1.9074,0;-2.1363,3.8174,0;-2.635,2.9507,0;-2.819,3.6334,0;3.7227,3.3354,0;3.2201,4.2,0;3.9037,4.019,0;-1.2998,1.2513,0;
Duplicates	CHEMBL5197115_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197115_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197115_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197115_t0.sdf