CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197398_t0 (2540267)

Formula C₂₉H₃₀FN₅O₃

MW 515.59

InChIKey DGVLFASAPIUBMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 4.1701

PSA 93.25

MR 147.644

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.59581

PM7_Total_Energy_ev -6247.96327

PM7_Electronic_Energy_ev -62161.43559

PM7_Dipole_Debye 9.67569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 489.06

PM7_COSMO_Volue_cubic_ang 613.24

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.784341773287098

OPENEYE_Name 1-(2,6-diethylphenyl)-5-[(3~{R})-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

SMILES c1ccc(c(c1)C2CCN(C2)C(=O)c3c(n(c(nc3=O)c4ccn(n4)C)c5c(cccc5CC)CC)O)F

Canonical_SMILES CCc1cccc(c1n1c(O)c(c(=O)nc1c1ccn(n1)C)C(=O)N1CC[C@@H](C1)c1ccccc1F)CC

InChI 1/C29H30FN5O3/c1-4-18-9-8-10-19(5-2)25(18)35-26(23-14-15-33(3)32-23)31-27(36)24(29(35)38)28(37)34-16-13-20(17-34)21-11-6-7-12-22(21)30/h6-12,14-15,20,38H,4-5,13,16-17H2,1-3H3

InChI_3D 1S/C29H30FN5O3/c1-4-18-9-8-10-19(5-2)25(18)35-26(23-14-15-33(3)32-23)31-27(36)24(29(35)38)28(37)34-16-13-20(17-34)21-11-6-7-12-22(21)30/h6-12,14-15,20,38H,4-5,13,16-17H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:25,26,27,28,29,1,2,3,5,6,4,7,21,8,9,22,23,11,12,24,10,14,15,17,13,16,19,20,18,38,31,30,32,34,33,35,36,37/E:(1,2)(4,5)(9,10)(18,19)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;d4;s5;d6;d11s12;d7s10;s8;s15;;d17;s17;s17;;s21;;s10s21s23;;;;s11s25;s12s26;d15;d16s19;s9s27s30;s13s16s18;s20s22s23;d19;d20;s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s37;/rC:-5.3703,-3.2591,0;-5.6806,-4.2097,0;.8674,5.273,0;-4.393,-3.0468,0;1.7349,4.7755,0;-.0001,4.7755,0;-5.0068,-4.9557,0;4.1639,1.4636,0;4.8365,2.2056,0;-3.7193,-3.7927,0;1.7349,3.7703,0;-.0001,3.7703,0;.8674,3.2626,0;-4.0227,-4.751,0;3.2529,1.8757,0;1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;2.105,2.4054,0;-2.3857,2.4023,0;5.06,4.6712,0;2.6024,3.2729,0;-1.5182,2.8998,0;3.3573,2.8706,0;1.7348,0,0;4.3407,3.0759,0;.8674,1.5126,0;-1.513,-1.8771,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-3.3524,-5.4931,0;-5.7054,-2.888,0;-6.1696,-4.3137,0;.8674,5.773,0;-4.24,-2.5708,0;2.1676,5.0261,0;-.4327,5.0261,0;-5.162,-5.431,0;4.2656,.9741,0;5.3335,2.1511,0;-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;1.6712,2.6541,0;2.5387,2.1566,0;1.8562,1.9716,0;-2.137,1.9686,0;-2.6344,2.8361,0;-2.8195,2.1536,0;5.5158,4.4657,0;4.6042,4.8767,0;5.2655,5.127,0;2.8511,3.7066,0;3.0361,3.0241,0;-1.2695,2.466,0;-1.7669,3.3335,0;-1.2998,1.2513,0;

Duplicates CHEMBL5197398_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197398_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197398_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197398_t0.sdf

Formula	C₂₉H₃₀FN₅O₃
MW	515.59
InChIKey	DGVLFASAPIUBMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	4.1701
PSA	93.25
MR	147.644
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.59581
PM7_Total_Energy_ev	-6247.96327
PM7_Electronic_Energy_ev	-62161.43559
PM7_Dipole_Debye	9.67569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	489.06
PM7_COSMO_Volue_cubic_ang	613.24
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.784341773287098
OPENEYE_Name	1-(2,6-diethylphenyl)-5-[(3~{R})-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILES	c1ccc(c(c1)C2CCN(C2)C(=O)c3c(n(c(nc3=O)c4ccn(n4)C)c5c(cccc5CC)CC)O)F
Canonical_SMILES	CCc1cccc(c1n1c(O)c(c(=O)nc1c1ccn(n1)C)C(=O)N1CC[C@@H](C1)c1ccccc1F)CC
InChI	1/C29H30FN5O3/c1-4-18-9-8-10-19(5-2)25(18)35-26(23-14-15-33(3)32-23)31-27(36)24(29(35)38)28(37)34-16-13-20(17-34)21-11-6-7-12-22(21)30/h6-12,14-15,20,38H,4-5,13,16-17H2,1-3H3
InChI_3D	1S/C29H30FN5O3/c1-4-18-9-8-10-19(5-2)25(18)35-26(23-14-15-33(3)32-23)31-27(36)24(29(35)38)28(37)34-16-13-20(17-34)21-11-6-7-12-22(21)30/h6-12,14-15,20,38H,4-5,13,16-17H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:25,26,27,28,29,1,2,3,5,6,4,7,21,8,9,22,23,11,12,24,10,14,15,17,13,16,19,20,18,38,31,30,32,34,33,35,36,37/E:(1,2)(4,5)(9,10)(18,19)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;d4;s5;d6;d11s12;d7s10;s8;s15;;d17;s17;s17;;s21;;s10s21s23;;;;s11s25;s12s26;d15;d16s19;s9s27s30;s13s16s18;s20s22s23;d19;d20;s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s37;/rC:-5.3703,-3.2591,0;-5.6806,-4.2097,0;.8674,5.273,0;-4.393,-3.0468,0;1.7349,4.7755,0;-.0001,4.7755,0;-5.0068,-4.9557,0;4.1639,1.4636,0;4.8365,2.2056,0;-3.7193,-3.7927,0;1.7349,3.7703,0;-.0001,3.7703,0;.8674,3.2626,0;-4.0227,-4.751,0;3.2529,1.8757,0;1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;2.105,2.4054,0;-2.3857,2.4023,0;5.06,4.6712,0;2.6024,3.2729,0;-1.5182,2.8998,0;3.3573,2.8706,0;1.7348,0,0;4.3407,3.0759,0;.8674,1.5126,0;-1.513,-1.8771,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-3.3524,-5.4931,0;-5.7054,-2.888,0;-6.1696,-4.3137,0;.8674,5.773,0;-4.24,-2.5708,0;2.1676,5.0261,0;-.4327,5.0261,0;-5.162,-5.431,0;4.2656,.9741,0;5.3335,2.1511,0;-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;1.6712,2.6541,0;2.5387,2.1566,0;1.8562,1.9716,0;-2.137,1.9686,0;-2.6344,2.8361,0;-2.8195,2.1536,0;5.5158,4.4657,0;4.6042,4.8767,0;5.2655,5.127,0;2.8511,3.7066,0;3.0361,3.0241,0;-1.2695,2.466,0;-1.7669,3.3335,0;-1.2998,1.2513,0;
Duplicates	CHEMBL5197398_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197398_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197398_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197398_t0.sdf