CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109621 (10347)

Formula C₃₀H₂₉FN₄O₄

MW 528.58

InChIKey BQPVNVLXWAEQCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 4.2437

PSA 84.74

MR 150.701

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.05078

PM7_Total_Energy_ev -6465.28832

PM7_Electronic_Energy_ev -63375.14828

PM7_Dipole_Debye 3.59841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 484.47

PM7_COSMO_Volue_cubic_ang 624.91

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.8769305724725944

OPENEYE_Name (4~{a}~{S},11~{a}~{S})-1',3'-diallyl-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)N(C(=O)N(C6=O)CC=C)CC=C)C)F

Canonical_SMILES C=CCN1C(=O)N(CC=C)C(=O)C2(C1=O)CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F

InChI 1/C30H29FN4O4/c1-4-14-33-26(36)30(27(37)34(15-5-2)28(33)38)13-12-23-25(39-30)11-6-20-16-24-19(17-29(20,23)3)18-32-35(24)22-9-7-21(31)8-10-22/h4-5,7-10,12,16,18,25H,1-2,6,11,13-15,17H2,3H3

InChI_3D 1S/C30H29FN4O4/c1-4-14-33-26(36)30(27(37)34(15-5-2)28(33)38)13-12-23-25(39-30)11-6-20-16-24-19(17-29(20,23)3)18-32-35(24)22-9-7-21(31)8-10-22/h4-5,7-10,12,16,18,25H,1-2,6,11,13-15,17H2,3H3/t25-,29-/m0/s1

AuxInfo 1/0/N:17,18,28,19,20,23,3,4,1,2,24,11,22,29,30,10,21,5,6,12,8,7,13,9,25,14,15,16,26,27,39,31,33,34,32,35,36,37,38/E:(1,2)(4,5)(7,8)(9,10)(14,15)(26,27)(33,34)(36,37)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;;d10;d11;;;;;;d17;d18;s6;s11;s12;s23;s13s24;s12s13s21;s14s15s22;s26;s19;s20;d5;s7s9s31;s14s16s29;s15s16s30;d14;d15;d16;s25s27;s8;s1;s2;s3;s4;s5;s10;s11;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s28;s29;s29;s30;s30;/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;-8.4274,-6.1661,0;-2.9186,-9.1077,0;-7.7582,-5.4229,0;-3.8968,-8.8998,0;-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;-6.7801,-5.6308,0;-4.2058,-7.9488,0;.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;-8.9164,-6.0621,0;-8.2729,-6.6416,0;-2.7641,-9.5833,0;-2.584,-8.7362,0;-7.9128,-4.9474,0;-4.2313,-9.2714,0;-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;-6.8841,-6.1199,0;-6.6761,-5.1418,0;-3.7302,-7.7943,0;-4.6813,-8.1033,0;

Duplicates CHEMBL109621

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109621.sdf

Formula	C₃₀H₂₉FN₄O₄
MW	528.58
InChIKey	BQPVNVLXWAEQCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	4.2437
PSA	84.74
MR	150.701
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.05078
PM7_Total_Energy_ev	-6465.28832
PM7_Electronic_Energy_ev	-63375.14828
PM7_Dipole_Debye	3.59841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	484.47
PM7_COSMO_Volue_cubic_ang	624.91
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.8769305724725944
OPENEYE_Name	(4~{a}~{S},11~{a}~{S})-1',3'-diallyl-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)N(C(=O)N(C6=O)CC=C)CC=C)C)F
Canonical_SMILES	C=CCN1C(=O)N(CC=C)C(=O)C2(C1=O)CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F
InChI	1/C30H29FN4O4/c1-4-14-33-26(36)30(27(37)34(15-5-2)28(33)38)13-12-23-25(39-30)11-6-20-16-24-19(17-29(20,23)3)18-32-35(24)22-9-7-21(31)8-10-22/h4-5,7-10,12,16,18,25H,1-2,6,11,13-15,17H2,3H3
InChI_3D	1S/C30H29FN4O4/c1-4-14-33-26(36)30(27(37)34(15-5-2)28(33)38)13-12-23-25(39-30)11-6-20-16-24-19(17-29(20,23)3)18-32-35(24)22-9-7-21(31)8-10-22/h4-5,7-10,12,16,18,25H,1-2,6,11,13-15,17H2,3H3/t25-,29-/m0/s1
AuxInfo	1/0/N:17,18,28,19,20,23,3,4,1,2,24,11,22,29,30,10,21,5,6,12,8,7,13,9,25,14,15,16,26,27,39,31,33,34,32,35,36,37,38/E:(1,2)(4,5)(7,8)(9,10)(14,15)(26,27)(33,34)(36,37)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;;d10;d11;;;;;;d17;d18;s6;s11;s12;s23;s13s24;s12s13s21;s14s15s22;s26;s19;s20;d5;s7s9s31;s14s16s29;s15s16s30;d14;d15;d16;s25s27;s8;s1;s2;s3;s4;s5;s10;s11;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s28;s29;s29;s30;s30;/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;-8.4274,-6.1661,0;-2.9186,-9.1077,0;-7.7582,-5.4229,0;-3.8968,-8.8998,0;-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;-6.7801,-5.6308,0;-4.2058,-7.9488,0;.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;-8.9164,-6.0621,0;-8.2729,-6.6416,0;-2.7641,-9.5833,0;-2.584,-8.7362,0;-7.9128,-4.9474,0;-4.2313,-9.2714,0;-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;-6.8841,-6.1199,0;-6.6761,-5.1418,0;-3.7302,-7.7943,0;-4.6813,-8.1033,0;
Duplicates	CHEMBL109621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109621.sdf