CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109690 (10430)

Formula C₂₄H₂₁FN₄O₄

MW 448.45

InChIKey XMHOHVNPOLECAR-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.2287

PSA 102.32

MR 122.618

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.48913

PM7_Total_Energy_ev -5621.78035

PM7_Electronic_Energy_ev -48236.45409

PM7_Dipole_Debye 3.05445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 407.59

PM7_COSMO_Volue_cubic_ang 494.42

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.037325729589952

OPENEYE_Name (4~{a}~{S},11~{a}~{S})-8-(4-fluorophenyl)-11~{a}-methyl-spiro[4~{a},5,6,11-tetrahydro-2~{H}-chromeno[5,6-f]indazole-3,5'-hexahydropyrimidine]-2',4',6'-trione

SMILES c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCC5C4=CCC6(O5)C(=O)NC(=O)NC6=O)C)F

Canonical_SMILES O=C1NC(=O)C2(C(=O)N1)CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F

InChI 1/C24H21FN4O4/c1-23-11-13-12-26-29(16-5-3-15(25)4-6-16)18(13)10-14(23)2-7-19-17(23)8-9-24(33-19)20(30)27-22(32)28-21(24)31/h3-6,8,10,12,19H,2,7,9,11H2,1H3,(H2,27,28,30,31,32)/f/h27-28H

InChI_3D 1S/C24H21FN4O4/c1-23-11-13-12-26-29(16-5-3-15(25)4-6-16)18(13)10-14(23)2-7-19-17(23)8-9-24(33-19)20(30)27-22(32)28-21(24)31/h3-6,8,10,12,19H,2,7,9,11H2,1H3,(H2,27,28,30,31,32)/t19-,23-/m0/s1

AuxInfo 1/1/N:24,19,3,4,1,2,20,11,18,10,17,5,6,12,8,7,13,9,21,14,15,16,22,23,33,25,27,28,26,29,30,31,32/E:(3,4)(5,6)(20,21)(27,28)(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;;d10;d11;;;;s6;s11;s12;s19;s13s20;s12s13s17;s14s15s18;s22;d5;s7s9s25;s14s16;s15s16;d14;d15;d16;s21s23;s8;s1;s2;s3;s4;s5;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-2.5388,0;-.5,-2.5388,0;;0,2.0104,0;-.809,-1.5878,0;-1.7872,-1.3799,0;-2.5074,-4.7683,0;-2.4563,-2.123,0;-2.8164,-3.8172,0;-5.1328,-5.0956,0;-3.8457,-6.2546,0;-5.4929,-6.7898,0;-1.1691,-3.282,0;-3.1765,-5.5114,0;-3.4344,-1.9151,0;-4.1036,-2.6582,0;-3.7946,-3.6093,0;-2.1473,-3.0741,0;-4.1547,-5.3035,0;-3.1254,-2.8662,0;.809,-1.5878,0;0,-1,0;-5.8019,-5.8387,0;-4.5148,-6.9977,0;-5.4418,-4.1445,0;-2.8675,-6.4625,0;-6.1621,-7.5329,0;-4.4637,-4.3525,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7939,-2.9434,0;-1.9417,-.9043,0;-2.0183,-4.8722,0;-1.3564,-3.7456,0;-.7451,-3.5469,0;-3.3638,-5.975,0;-2.7525,-5.7764,0;-3.2471,-1.4515,0;-3.8585,-1.6501,0;-4.4114,-2.2642,0;-4.545,-2.893,0;-3.64,-4.0848,0;-3.0215,-2.3771,0;-3.2294,-3.3552,0;-3.6145,-2.7622,0;-6.291,-5.7348,0;-4.3603,-7.4732,0;

Duplicates CHEMBL109690

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109690.sdf

Formula	C₂₄H₂₁FN₄O₄
MW	448.45
InChIKey	XMHOHVNPOLECAR-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.2287
PSA	102.32
MR	122.618
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.48913
PM7_Total_Energy_ev	-5621.78035
PM7_Electronic_Energy_ev	-48236.45409
PM7_Dipole_Debye	3.05445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	407.59
PM7_COSMO_Volue_cubic_ang	494.42
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.037325729589952
OPENEYE_Name	(4~{a}~{S},11~{a}~{S})-8-(4-fluorophenyl)-11~{a}-methyl-spiro[4~{a},5,6,11-tetrahydro-2~{H}-chromeno[5,6-f]indazole-3,5'-hexahydropyrimidine]-2',4',6'-trione
SMILES	c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCC5C4=CCC6(O5)C(=O)NC(=O)NC6=O)C)F
Canonical_SMILES	O=C1NC(=O)C2(C(=O)N1)CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F
InChI	1/C24H21FN4O4/c1-23-11-13-12-26-29(16-5-3-15(25)4-6-16)18(13)10-14(23)2-7-19-17(23)8-9-24(33-19)20(30)27-22(32)28-21(24)31/h3-6,8,10,12,19H,2,7,9,11H2,1H3,(H2,27,28,30,31,32)/f/h27-28H
InChI_3D	1S/C24H21FN4O4/c1-23-11-13-12-26-29(16-5-3-15(25)4-6-16)18(13)10-14(23)2-7-19-17(23)8-9-24(33-19)20(30)27-22(32)28-21(24)31/h3-6,8,10,12,19H,2,7,9,11H2,1H3,(H2,27,28,30,31,32)/t19-,23-/m0/s1
AuxInfo	1/1/N:24,19,3,4,1,2,20,11,18,10,17,5,6,12,8,7,13,9,21,14,15,16,22,23,33,25,27,28,26,29,30,31,32/E:(3,4)(5,6)(20,21)(27,28)(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;;d10;d11;;;;s6;s11;s12;s19;s13s20;s12s13s17;s14s15s18;s22;d5;s7s9s25;s14s16;s15s16;d14;d15;d16;s21s23;s8;s1;s2;s3;s4;s5;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-2.5388,0;-.5,-2.5388,0;;0,2.0104,0;-.809,-1.5878,0;-1.7872,-1.3799,0;-2.5074,-4.7683,0;-2.4563,-2.123,0;-2.8164,-3.8172,0;-5.1328,-5.0956,0;-3.8457,-6.2546,0;-5.4929,-6.7898,0;-1.1691,-3.282,0;-3.1765,-5.5114,0;-3.4344,-1.9151,0;-4.1036,-2.6582,0;-3.7946,-3.6093,0;-2.1473,-3.0741,0;-4.1547,-5.3035,0;-3.1254,-2.8662,0;.809,-1.5878,0;0,-1,0;-5.8019,-5.8387,0;-4.5148,-6.9977,0;-5.4418,-4.1445,0;-2.8675,-6.4625,0;-6.1621,-7.5329,0;-4.4637,-4.3525,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7939,-2.9434,0;-1.9417,-.9043,0;-2.0183,-4.8722,0;-1.3564,-3.7456,0;-.7451,-3.5469,0;-3.3638,-5.975,0;-2.7525,-5.7764,0;-3.2471,-1.4515,0;-3.8585,-1.6501,0;-4.4114,-2.2642,0;-4.545,-2.893,0;-3.64,-4.0848,0;-3.0215,-2.3771,0;-3.2294,-3.3552,0;-3.6145,-2.7622,0;-6.291,-5.7348,0;-4.3603,-7.4732,0;
Duplicates	CHEMBL109690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109690.sdf