CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199990_p0 (2542985)

Formula C₂₄H₂₀F₄N₆O

MW 484.46

InChIKey RKHQGHNLFBLWLG-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.1527

PSA 78.84

MR 127.064

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.57086

PM7_Total_Energy_ev -6491.66467

PM7_Electronic_Energy_ev -50962.5511

PM7_Dipole_Debye 3.48043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 447.49

PM7_COSMO_Volue_cubic_ang 523.97

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.2615378964401294

OPENEYE_Name 6-fluoro-2-[4-[[(7~{S})-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5Cc6nnc(n6CC5)C(F)(F)F

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCn2c(C1)nnc2C(F)(F)F

InChI 1/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)/f/h29H

InChI_3D 1S/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)

AuxInfo 1/1/N:3,4,1,2,18,21,22,20,5,6,23,19,11,8,13,10,9,12,15,7,14,17,16,24,32,33,34,35,29,27,25,26,30,28,31/E:(1,2)(3,4)(26,27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;;;s9;s10;s15;;s18;s20;s11;s16;d15;d16s25;s12s14;s15s16s20;s17s21;s19s22s23;d17;s13;s24;s24;s24;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;/rC:-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;-6.9154,-5.5892,0;-6.9178,-3.8571,0;-5.4166,-4.721,0;-3.4703,-3.0159,0;-5.9154,-5.5878,0;-4.4388,-4.5117,0;-1.7306,-2.0082,0;-5.9178,-3.8557,0;-7.4166,-4.7238,0;-4.3356,-3.5171,0;1.736,-1.0071,0;2.6938,.311,0;-5.5487,-6.5181,0;-3.694,-5.2497,0;.868,-1.5037,0;.868,.5079,0;-3.7673,-6.2471,0;;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;-5.2497,-3.1116,0;1.736,0,0;-4.5928,-6.8115,0;0,-1.0058,0;-6.2279,-7.2521,0;-8.4166,-4.7252,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;-7.1648,-6.0225,0;-7.1684,-3.4244,0;-3.4446,-4.8164,0;-3.216,-5.3965,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-3.273,-6.1718,0;-3.584,-6.7122,0;-.4922,-.0878,0;-.1728,.4692,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-5.3544,-2.6227,0;-4.5175,-7.3058,0;

Duplicates CHEMBL5199990_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p0.sdf

Formula	C₂₄H₂₀F₄N₆O
MW	484.46
InChIKey	RKHQGHNLFBLWLG-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.1527
PSA	78.84
MR	127.064
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.57086
PM7_Total_Energy_ev	-6491.66467
PM7_Electronic_Energy_ev	-50962.5511
PM7_Dipole_Debye	3.48043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	447.49
PM7_COSMO_Volue_cubic_ang	523.97
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.2615378964401294
OPENEYE_Name	6-fluoro-2-[4-[[(7~{S})-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5Cc6nnc(n6CC5)C(F)(F)F
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCn2c(C1)nnc2C(F)(F)F
InChI	1/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)/f/h29H
InChI_3D	1S/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)
AuxInfo	1/1/N:3,4,1,2,18,21,22,20,5,6,23,19,11,8,13,10,9,12,15,7,14,17,16,24,32,33,34,35,29,27,25,26,30,28,31/E:(1,2)(3,4)(26,27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;;;s9;s10;s15;;s18;s20;s11;s16;d15;d16s25;s12s14;s15s16s20;s17s21;s19s22s23;d17;s13;s24;s24;s24;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;/rC:-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;-6.9154,-5.5892,0;-6.9178,-3.8571,0;-5.4166,-4.721,0;-3.4703,-3.0159,0;-5.9154,-5.5878,0;-4.4388,-4.5117,0;-1.7306,-2.0082,0;-5.9178,-3.8557,0;-7.4166,-4.7238,0;-4.3356,-3.5171,0;1.736,-1.0071,0;2.6938,.311,0;-5.5487,-6.5181,0;-3.694,-5.2497,0;.868,-1.5037,0;.868,.5079,0;-3.7673,-6.2471,0;;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;-5.2497,-3.1116,0;1.736,0,0;-4.5928,-6.8115,0;0,-1.0058,0;-6.2279,-7.2521,0;-8.4166,-4.7252,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;-7.1648,-6.0225,0;-7.1684,-3.4244,0;-3.4446,-4.8164,0;-3.216,-5.3965,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-3.273,-6.1718,0;-3.584,-6.7122,0;-.4922,-.0878,0;-.1728,.4692,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-5.3544,-2.6227,0;-4.5175,-7.3058,0;
Duplicates	CHEMBL5199990_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p0.sdf