CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185709_t0 (2527505)

Formula C₂₇H₂₉N₃O₆

MW 491.54

InChIKey LAFQKSCSHSGAGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.2019

PSA 103.12

MR 136.999

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.90353

PM7_Total_Energy_ev -6035.3924

PM7_Electronic_Energy_ev -58510.38399

PM7_Dipole_Debye 9.27219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 478.89

PM7_COSMO_Volue_cubic_ang 587.84

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.6049808886765407

OPENEYE_Name 2-(cyclopropoxymethyl)-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)COC4CC4)c5c(cccc5OC)OC)O

Canonical_SMILES COc1cccc(c1n1c(COC2CC2)nc(=O)c(c1O)C(=O)N1CC[C@@H](C1)c1ccccc1)OC

InChI 1/C27H29N3O6/c1-34-20-9-6-10-21(35-2)24(20)30-22(16-36-19-11-12-19)28-25(31)23(27(30)33)26(32)29-14-13-18(15-29)17-7-4-3-5-8-17/h3-10,18-19,33H,11-16H2,1-2H3

InChI_3D 1S/C27H29N3O6/c1-34-20-9-6-10-21(35-2)24(20)30-22(16-36-19-11-12-19)28-25(31)23(27(30)33)26(32)29-14-13-18(15-29)17-7-4-3-5-8-17/h3-10,18-19,33H,11-16H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,7,8,18,19,20,21,22,27,9,23,24,11,12,16,13,10,15,17,14,28,30,29,31,32,33,34,35,36/E:(1,2)(4,5)(7,8)(9,10)(11,12)(20,21)(34,35)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;s13;;s13;;s18;;s20;;s9s20s22;s18s19;;;s16;s15d16;s10s14s16;s17s21s22;d15;d17;s14;s11s25;s12s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;/rC:-5.6838,-4.2196,0;-5.0135,-4.9617,0;-5.3819,-3.2662,0;.8585,4.5177,0;-4.0312,-4.7482,0;-4.3996,-3.0528,0;-.0047,4.0127,0;1.7305,4.0177,0;-3.7193,-3.7927,0;.8674,2.5126,0;-.0046,3.0126,0;1.7394,3.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;4.54,.1069,0;4.3638,-.8774,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;3.5973,-.2323,0;-1.7367,3.01,0;3.4714,3.0177,0;2.6023,1.5026,0;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;-.8699,2.5113,0;2.6069,2.5152,0;3.0998,.6351,0;-6.1724,-4.3258,0;-5.1665,-5.4377,0;-5.7186,-2.8967,0;.8563,5.0177,0;-3.696,-5.1193,0;-4.2486,-2.5761,0;-.4384,4.2614,0;2.162,4.2703,0;5.0399,.1055,0;4.4547,.5996,0;4.113,-1.31,0;4.8333,-1.0495,0;-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;3.2135,-.5529,0;-1.4873,3.4434,0;-1.986,2.5766,0;-2.17,3.2594,0;3.7227,2.5854,0;3.2201,3.45,0;3.9037,3.269,0;3.036,1.7513,0;2.3535,1.9363,0;-1.2998,1.2513,0;

Duplicates CHEMBL5185709_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185709_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185709_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185709_t0.sdf

Formula	C₂₇H₂₉N₃O₆
MW	491.54
InChIKey	LAFQKSCSHSGAGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.2019
PSA	103.12
MR	136.999
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.90353
PM7_Total_Energy_ev	-6035.3924
PM7_Electronic_Energy_ev	-58510.38399
PM7_Dipole_Debye	9.27219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	478.89
PM7_COSMO_Volue_cubic_ang	587.84
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.6049808886765407
OPENEYE_Name	2-(cyclopropoxymethyl)-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)COC4CC4)c5c(cccc5OC)OC)O
Canonical_SMILES	COc1cccc(c1n1c(COC2CC2)nc(=O)c(c1O)C(=O)N1CC[C@@H](C1)c1ccccc1)OC
InChI	1/C27H29N3O6/c1-34-20-9-6-10-21(35-2)24(20)30-22(16-36-19-11-12-19)28-25(31)23(27(30)33)26(32)29-14-13-18(15-29)17-7-4-3-5-8-17/h3-10,18-19,33H,11-16H2,1-2H3
InChI_3D	1S/C27H29N3O6/c1-34-20-9-6-10-21(35-2)24(20)30-22(16-36-19-11-12-19)28-25(31)23(27(30)33)26(32)29-14-13-18(15-29)17-7-4-3-5-8-17/h3-10,18-19,33H,11-16H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,7,8,18,19,20,21,22,27,9,23,24,11,12,16,13,10,15,17,14,28,30,29,31,32,33,34,35,36/E:(1,2)(4,5)(7,8)(9,10)(11,12)(20,21)(34,35)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;s13;;s13;;s18;;s20;;s9s20s22;s18s19;;;s16;s15d16;s10s14s16;s17s21s22;d15;d17;s14;s11s25;s12s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;/rC:-5.6838,-4.2196,0;-5.0135,-4.9617,0;-5.3819,-3.2662,0;.8585,4.5177,0;-4.0312,-4.7482,0;-4.3996,-3.0528,0;-.0047,4.0127,0;1.7305,4.0177,0;-3.7193,-3.7927,0;.8674,2.5126,0;-.0046,3.0126,0;1.7394,3.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;4.54,.1069,0;4.3638,-.8774,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;3.5973,-.2323,0;-1.7367,3.01,0;3.4714,3.0177,0;2.6023,1.5026,0;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;-.8699,2.5113,0;2.6069,2.5152,0;3.0998,.6351,0;-6.1724,-4.3258,0;-5.1665,-5.4377,0;-5.7186,-2.8967,0;.8563,5.0177,0;-3.696,-5.1193,0;-4.2486,-2.5761,0;-.4384,4.2614,0;2.162,4.2703,0;5.0399,.1055,0;4.4547,.5996,0;4.113,-1.31,0;4.8333,-1.0495,0;-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;3.2135,-.5529,0;-1.4873,3.4434,0;-1.986,2.5766,0;-2.17,3.2594,0;3.7227,2.5854,0;3.2201,3.45,0;3.9037,3.269,0;3.036,1.7513,0;2.3535,1.9363,0;-1.2998,1.2513,0;
Duplicates	CHEMBL5185709_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185709_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185709_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185709_t0.sdf