CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191316_t1 (2533623)

Formula C₂₈H₂₉FN₆O₂

MW 500.58

InChIKey OMGKSFJZXSXHCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 4.4821

PSA 96.25

MR 143.491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.46394

PM7_Total_Energy_ev -6001.37292

PM7_Electronic_Energy_ev -56281.96308

PM7_Dipole_Debye 2.93851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 492.38

PM7_COSMO_Volue_cubic_ang 598

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.767845150237217

OPENEYE_Name 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

SMILES c1cc(ccc1c2cc(=O)n3c(n2)c(c([nH]3)c4c(nccn4)C)C(=O)N5CC(C5)CF)C6CCCCC6

Canonical_SMILES FCC1CN(C1)C(=O)c1c([nH]n2c1nc(cc2=O)c1ccc(cc1)C1CCCCC1)c1nccnc1C

InChI 1/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3

InChI_3D 1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3

AuxInfo 1/0/N:27,18,19,20,21,22,3,4,1,2,6,5,14,28,23,24,12,26,25,9,7,15,16,8,11,10,13,17,37,30,29,33,31,34,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;d8;s10;s11;s8;;s7d14;s14;s8;;s18;s18;s19;s20;;;s9s21s22;s23s24;s12;s26;s5d11;s6d12;s10;s13s16s31;d13s15;s17s23s24;d16;d17;s28;s1;s2;s3;s4;s5;s6;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s31;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;5.787,-1.3729,0;6.2907,-.5032,0;-.8653,-1.507,0;2.6938,-1.3184,0;-2.605,-2.5147,0;3.2858,-.5036,0;4.2858,-.5035,0;4.7895,.3662,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.0028,-2.2695,0;-6.0989,-3.0416,0;-5.4579,-2.274,0;-5.7602,-3.9825,0;-4.4681,-2.4491,0;-4.7703,-4.1576,0;1.3351,-3.0649,0;2.3859,-4.0111,0;-4.1193,-3.3918,0;1.3873,-4.0634,0;4.2881,1.2315,0;1.4788,-5.811,0;4.787,-1.3688,0;5.7944,.3707,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;2.3336,-3.0126,0;.868,1.5079,0;3.9809,-2.4774,0;1.5311,-6.8096,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;6.0359,-1.8066,0;6.7907,-.5053,0;-.4337,.2487,0;-6.5323,-3.2909,0;-6.4205,-2.6587,0;-5.8913,-2.0246,0;-5.2871,-1.8041,0;-5.7609,-4.4825,0;-6.2528,-4.0681,0;-4.4688,-1.9491,0;-3.976,-2.3606,0;-4.3385,-4.4095,0;-4.9425,-4.627,0;.8357,-3.091,0;1.3089,-2.5656,0;2.8852,-3.985,0;2.412,-4.5104,0;-3.7989,-3.7756,0;.888,-4.0896,0;4.7208,1.4822,0;3.8555,.9808,0;4.0375,1.6641,0;.9795,-5.8372,0;1.9782,-5.7849,0;2.8483,.7865,0;

Duplicates CHEMBL5191316_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t1.sdf

Formula	C₂₈H₂₉FN₆O₂
MW	500.58
InChIKey	OMGKSFJZXSXHCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	4.4821
PSA	96.25
MR	143.491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.46394
PM7_Total_Energy_ev	-6001.37292
PM7_Electronic_Energy_ev	-56281.96308
PM7_Dipole_Debye	2.93851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	492.38
PM7_COSMO_Volue_cubic_ang	598
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.767845150237217
OPENEYE_Name	5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1cc(ccc1c2cc(=O)n3c(n2)c(c([nH]3)c4c(nccn4)C)C(=O)N5CC(C5)CF)C6CCCCC6
Canonical_SMILES	FCC1CN(C1)C(=O)c1c([nH]n2c1nc(cc2=O)c1ccc(cc1)C1CCCCC1)c1nccnc1C
InChI	1/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3
InChI_3D	1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3
AuxInfo	1/0/N:27,18,19,20,21,22,3,4,1,2,6,5,14,28,23,24,12,26,25,9,7,15,16,8,11,10,13,17,37,30,29,33,31,34,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;d8;s10;s11;s8;;s7d14;s14;s8;;s18;s18;s19;s20;;;s9s21s22;s23s24;s12;s26;s5d11;s6d12;s10;s13s16s31;d13s15;s17s23s24;d16;d17;s28;s1;s2;s3;s4;s5;s6;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s31;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;5.787,-1.3729,0;6.2907,-.5032,0;-.8653,-1.507,0;2.6938,-1.3184,0;-2.605,-2.5147,0;3.2858,-.5036,0;4.2858,-.5035,0;4.7895,.3662,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.0028,-2.2695,0;-6.0989,-3.0416,0;-5.4579,-2.274,0;-5.7602,-3.9825,0;-4.4681,-2.4491,0;-4.7703,-4.1576,0;1.3351,-3.0649,0;2.3859,-4.0111,0;-4.1193,-3.3918,0;1.3873,-4.0634,0;4.2881,1.2315,0;1.4788,-5.811,0;4.787,-1.3688,0;5.7944,.3707,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;2.3336,-3.0126,0;.868,1.5079,0;3.9809,-2.4774,0;1.5311,-6.8096,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;6.0359,-1.8066,0;6.7907,-.5053,0;-.4337,.2487,0;-6.5323,-3.2909,0;-6.4205,-2.6587,0;-5.8913,-2.0246,0;-5.2871,-1.8041,0;-5.7609,-4.4825,0;-6.2528,-4.0681,0;-4.4688,-1.9491,0;-3.976,-2.3606,0;-4.3385,-4.4095,0;-4.9425,-4.627,0;.8357,-3.091,0;1.3089,-2.5656,0;2.8852,-3.985,0;2.412,-4.5104,0;-3.7989,-3.7756,0;.888,-4.0896,0;4.7208,1.4822,0;3.8555,.9808,0;4.0375,1.6641,0;.9795,-5.8372,0;1.9782,-5.7849,0;2.8483,.7865,0;
Duplicates	CHEMBL5191316_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t1.sdf