CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193130_s0_t0 (2535595)

Formula C₂₉H₂₉F₂N₅O₃

MW 533.58

InChIKey YVNIXUQTGJENNI-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 4.7376

PSA 99.05

MR 149.527

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.09848

PM7_Total_Energy_ev -6698.43357

PM7_Electronic_Energy_ev -65894.69465

PM7_Dipole_Debye 10.07819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 487.57

PM7_COSMO_Volue_cubic_ang 622.32

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.9695339400949714

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

SMILES c1cc(c(c(c1)CC)[n+]2c([n-]c(=O)c(c2O)C(=O)N3CCC(C3)c4c(cccc4F)F)c5cc[n+]([n-]5)C)CC

Canonical_SMILES CCc1cccc(c1n1c(O)c(c(=O)[nH]c1c1ccn([nH]1)C)C(=O)N1CC[C@H](C1)c1c(F)cccc1F)CC

InChI 1/C29H29F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19H,4-5,12,15-16H2,1-3H3,(H,37,38,39)/f/h39H

InChI_3D 1S/C29H31F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19,33H,4-5,12,15-16H2,1-3H3,(H2,32,37,39)/t19-/m1/s1

AuxInfo 1/6/N:25,26,27,28,29,1,2,3,4,5,6,21,7,8,22,23,10,11,24,13,14,15,9,17,12,16,19,20,18,38,39,31,30,32,33,34,35,36,37/E:(1,2)(4,5)(8,9)(10,11)(17,18)(20,21)(30,31)/F:m/E:m/CRV:34.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-N-N+NN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s7;;s3;d4;d10s11;s5d9;d6s9;d7;s15;;d17;s17;s17;;s21;;s9s21s23;;;;s10s25;s11s26;s15;s16s19;d8s27s30;s20s22s23;s12d16s18;d19;d20;s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s37;/rC:.8674,5.273,0;-5.6806,-4.2097,0;1.7349,4.7755,0;-.0001,4.7755,0;-5.3703,-3.2591,0;-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;-4.393,-3.0468,0;-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;-1.513,-1.8771,0;.8674,1.5126,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-4.0869,-2.0948,0;-3.3524,-5.4931,0;.8674,5.773,0;-6.1696,-4.3137,0;2.1676,5.0261,0;-.4327,5.0261,0;-5.7054,-2.888,0;-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 CHEMBL5193130_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193130_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193130_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193130_s0_t0.sdf

Formula	C₂₉H₂₉F₂N₅O₃
MW	533.58
InChIKey	YVNIXUQTGJENNI-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	4.7376
PSA	99.05
MR	149.527
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.09848
PM7_Total_Energy_ev	-6698.43357
PM7_Electronic_Energy_ev	-65894.69465
PM7_Dipole_Debye	10.07819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	487.57
PM7_COSMO_Volue_cubic_ang	622.32
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.9695339400949714
OPENEYE_Name	1-(2,6-diethylphenyl)-5-[(3~{S})-3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-1-ium-2-id-3-yl)pyrimidin-1-ium-3-id-4-one
SMILES	c1cc(c(c(c1)CC)[n+]2c([n-]c(=O)c(c2O)C(=O)N3CCC(C3)c4c(cccc4F)F)c5cc[n+]([n-]5)C)CC
Canonical_SMILES	CCc1cccc(c1n1c(O)c(c(=O)[nH]c1c1ccn([nH]1)C)C(=O)N1CC[C@H](C1)c1c(F)cccc1F)CC
InChI	1/C29H29F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19H,4-5,12,15-16H2,1-3H3,(H,37,38,39)/f/h39H
InChI_3D	1S/C29H31F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19,33H,4-5,12,15-16H2,1-3H3,(H2,32,37,39)/t19-/m1/s1
AuxInfo	1/6/N:25,26,27,28,29,1,2,3,4,5,6,21,7,8,22,23,10,11,24,13,14,15,9,17,12,16,19,20,18,38,39,31,30,32,33,34,35,36,37/E:(1,2)(4,5)(8,9)(10,11)(17,18)(20,21)(30,31)/F:m/E:m/CRV:34.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-N-N+NN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s7;;s3;d4;d10s11;s5d9;d6s9;d7;s15;;d17;s17;s17;;s21;;s9s21s23;;;;s10s25;s11s26;s15;s16s19;d8s27s30;s20s22s23;s12d16s18;d19;d20;s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s37;/rC:.8674,5.273,0;-5.6806,-4.2097,0;1.7349,4.7755,0;-.0001,4.7755,0;-5.3703,-3.2591,0;-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;-4.393,-3.0468,0;-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;-1.513,-1.8771,0;.8674,1.5126,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-4.0869,-2.0948,0;-3.3524,-5.4931,0;.8674,5.773,0;-6.1696,-4.3137,0;2.1676,5.0261,0;-.4327,5.0261,0;-5.7054,-2.888,0;-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	CHEMBL5193130_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193130_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193130_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193130_s0_t0.sdf