CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189063 (2531096)

Formula C₂₅H₂₇FN₄O₄

MW 466.51

InChIKey VZZCUPLLIWQJSO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.4728

PSA 90.66

MR 122.562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.02197

PM7_Total_Energy_ev -5822.23214

PM7_Electronic_Energy_ev -49766.07087

PM7_Dipole_Debye 5.0939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 472.66

PM7_COSMO_Volue_cubic_ang 543.38

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.816978626142822

OPENEYE_Name 3-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-fluoro-phenyl]oxetan-3-ol

SMILES c1cc(c(cc1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)C6(COC6)O)F

Canonical_SMILES Fc1ccc(cc1C1(O)COC1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1

InChI 1/C25H27FN4O4/c26-21-4-1-17(11-20(21)25(31)14-33-15-25)28-23-12-19(5-8-27-23)34-22-13-30(18-2-3-18)29-24(22)16-6-9-32-10-7-16/h1,4-5,8,11-13,16,18,31H,2-3,6-7,9-10,14-15H2,(H,27,28)/f/h28H

InChI_3D 1S/C25H27FN4O4/c26-21-4-1-17(11-20(21)25(31)14-33-15-25)28-23-12-19(5-8-27-23)34-22-13-30(18-2-3-18)29-24(22)16-6-9-32-10-7-16/h1,4-5,8,11-13,16,18,31H,2-3,6-7,9-10,14-15H2,(H,27,28)

AuxInfo 1/1/N:1,15,16,2,3,17,18,6,19,20,4,5,7,21,22,23,9,24,10,8,12,11,14,13,25,34,26,29,27,28,32,30,31,33/E:(2,3)(6,7)(9,10)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s1d4;s3d5;d7;s2d8;s11;s5;;s15;;;s17;s18;;;s13s17s18;s15s16;s8s21s22;s6d14;d13;s7s24s27;s9s14;s19s20;s21s22;s25;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s32;/rC:.8719,3.5002,0;.8749,4.5054,0;-.8675,.4975,0;2.6069,3.4951,0;.8675,.4975,0;-.8675,1.5027,0;-1.7815,-1.0939,0;2.6099,4.5003,0;1.7379,3.0001,0;;-.866,-1.5,0;1.7439,5.0105,0;-.9719,-2.4943,0;.8675,1.5027,0;-3.5175,-.7334,0;-4.3468,-1.2922,0;1.26,-4.0325,0;-.4575,-4.2786,0;1.4025,-5.0275,0;-.3149,-5.2736,0;4.9994,5.8612,0;3.6357,6.2352,0;.3307,-3.6631,0;-3.447,-1.7328,0;4.1306,5.3663,0;0,2.0104,0;-1.9494,-2.707,0;-2.4525,-1.8374,0;1.735,2.0001,0;.6158,-5.6531,0;4.5046,6.73,0;4.9966,3.8456,0;0,-1,0;1.7468,6.0105,0;.4385,3.2508,0;.4419,4.7554,0;-1.3001,.2469,0;3.0388,3.2432,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.8855,-.6048,0;-3.7208,-.2766,0;-3.0324,-.6123,0;-4.6412,-1.6964,0;-4.6938,-.9323,0;1.3617,-3.5429,0;1.7597,-4.0481,0;-.9328,-4.4339,0;-.6926,-3.8373,0;1.8773,-4.8708,0;1.6402,-5.4674,0;-.4195,-5.7625,0;-.8146,-5.2565,0;5.2469,5.4267,0;5.4339,6.1086,0;3.3883,6.6697,0;3.2012,5.9878,0;.5941,-3.2381,0;-3.5852,-2.2133,0;2.1673,1.7489,0;5.4966,3.8427,0;

Duplicates CHEMBL5189063

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189063.sdf

Formula	C₂₅H₂₇FN₄O₄
MW	466.51
InChIKey	VZZCUPLLIWQJSO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.4728
PSA	90.66
MR	122.562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.02197
PM7_Total_Energy_ev	-5822.23214
PM7_Electronic_Energy_ev	-49766.07087
PM7_Dipole_Debye	5.0939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	472.66
PM7_COSMO_Volue_cubic_ang	543.38
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.816978626142822
OPENEYE_Name	3-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-fluoro-phenyl]oxetan-3-ol
SMILES	c1cc(c(cc1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)C6(COC6)O)F
Canonical_SMILES	Fc1ccc(cc1C1(O)COC1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1
InChI	1/C25H27FN4O4/c26-21-4-1-17(11-20(21)25(31)14-33-15-25)28-23-12-19(5-8-27-23)34-22-13-30(18-2-3-18)29-24(22)16-6-9-32-10-7-16/h1,4-5,8,11-13,16,18,31H,2-3,6-7,9-10,14-15H2,(H,27,28)/f/h28H
InChI_3D	1S/C25H27FN4O4/c26-21-4-1-17(11-20(21)25(31)14-33-15-25)28-23-12-19(5-8-27-23)34-22-13-30(18-2-3-18)29-24(22)16-6-9-32-10-7-16/h1,4-5,8,11-13,16,18,31H,2-3,6-7,9-10,14-15H2,(H,27,28)
AuxInfo	1/1/N:1,15,16,2,3,17,18,6,19,20,4,5,7,21,22,23,9,24,10,8,12,11,14,13,25,34,26,29,27,28,32,30,31,33/E:(2,3)(6,7)(9,10)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s1d4;s3d5;d7;s2d8;s11;s5;;s15;;;s17;s18;;;s13s17s18;s15s16;s8s21s22;s6d14;d13;s7s24s27;s9s14;s19s20;s21s22;s25;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s32;/rC:.8719,3.5002,0;.8749,4.5054,0;-.8675,.4975,0;2.6069,3.4951,0;.8675,.4975,0;-.8675,1.5027,0;-1.7815,-1.0939,0;2.6099,4.5003,0;1.7379,3.0001,0;;-.866,-1.5,0;1.7439,5.0105,0;-.9719,-2.4943,0;.8675,1.5027,0;-3.5175,-.7334,0;-4.3468,-1.2922,0;1.26,-4.0325,0;-.4575,-4.2786,0;1.4025,-5.0275,0;-.3149,-5.2736,0;4.9994,5.8612,0;3.6357,6.2352,0;.3307,-3.6631,0;-3.447,-1.7328,0;4.1306,5.3663,0;0,2.0104,0;-1.9494,-2.707,0;-2.4525,-1.8374,0;1.735,2.0001,0;.6158,-5.6531,0;4.5046,6.73,0;4.9966,3.8456,0;0,-1,0;1.7468,6.0105,0;.4385,3.2508,0;.4419,4.7554,0;-1.3001,.2469,0;3.0388,3.2432,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.8855,-.6048,0;-3.7208,-.2766,0;-3.0324,-.6123,0;-4.6412,-1.6964,0;-4.6938,-.9323,0;1.3617,-3.5429,0;1.7597,-4.0481,0;-.9328,-4.4339,0;-.6926,-3.8373,0;1.8773,-4.8708,0;1.6402,-5.4674,0;-.4195,-5.7625,0;-.8146,-5.2565,0;5.2469,5.4267,0;5.4339,6.1086,0;3.3883,6.6697,0;3.2012,5.9878,0;.5941,-3.2381,0;-3.5852,-2.2133,0;2.1673,1.7489,0;5.4966,3.8427,0;
Duplicates	CHEMBL5189063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189063.sdf