CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186348 (2528199)

Formula C₂₆H₁₃F₂N₅O₂

MW 465.42

InChIKey SPPMCRAMSPCJPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.4449

PSA 90.63

MR 121.044

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.41155

PM7_Total_Energy_ev -5818.22816

PM7_Electronic_Energy_ev -47091.83716

PM7_Dipole_Debye 3.8302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -2.153

PM7_COSMO_Area_square_ang 432.08

PM7_COSMO_Volue_cubic_ang 495.72

PM7_Electron_Affinity_ev 2.153

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -5.9115

PM7_Electronigativity_ev 5.9115

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 4.648906777969935

OPENEYE_Name 1-(2,4-difluorophenyl)-3-(2-pyridyl)-6-(3-pyridyl)pyrazolo[4,3-g]isoquinoline-4,9-dione

SMILES c1ccnc(c1)c2c3c(n(n2)c4ccc(cc4F)F)C(=O)c5cnc(cc5C3=O)c6cccnc6

Canonical_SMILES Fc1ccc(c(c1)F)n1nc(c2c1C(=O)c1cnc(cc1C2=O)c1cccnc1)c1ccccn1

InChI 1/C26H13F2N5O2/c27-15-6-7-21(18(28)10-15)33-24-22(23(32-33)19-5-1-2-9-30-19)25(34)16-11-20(14-4-3-8-29-12-14)31-13-17(16)26(24)35/h1-13H

InChI_3D 1S/C26H13F2N5O2/c27-15-6-7-21(18(28)10-15)33-24-22(23(32-33)19-5-1-2-9-30-19)25(34)16-11-20(14-4-3-8-29-12-14)31-13-17(16)26(24)35/h1-13H

AuxInfo 1/0/N:1,2,3,4,7,6,5,10,11,9,8,12,13,14,19,15,16,20,21,22,18,17,23,24,25,26,34,35,27,28,29,30,31,32,33/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s3;s2;;;s4d12;d8;d13s15;;s5;s6d9;s9d18;d7;s8s14;s17s21;d17;s15s17;s16s24;d10s12;d11s21;s13d22;d23;s18s24s30;d25;d26;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:4.3754,2.958,0;5.3524,3.1713,0;-2.6025,.49,0;-1.7328,-.0038,0;4.0643,-3.0159,0;4.373,-3.9671,0;4.0661,2.007,0;.8679,.5078,0;6.0249,-3.4362,0;-2.6068,1.4951,0;6.027,2.426,0;-.8718,1.5027,0;.8679,-1.5035,0;-.8675,.4975,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.7394,-2.2711,0;5.3499,-4.181,0;5.7231,-2.4775,0;4.7406,1.2617,0;;4.4313,.3108,0;3.4722,-1.0081,0;2.6012,.5067,0;2.6037,-1.5046,0;-1.7415,2.0066,0;5.7245,1.4675,0;0,-1.0057,0;5.0234,-.5047,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6022,-2.5046,0;5.6544,-5.1335,0;6.3947,-1.7365,0;4.0399,3.3287,0;5.505,3.6474,0;-3.034,.2375,0;-1.7306,-.5038,0;3.5754,-2.911,0;4.0372,-4.3375,0;3.5771,1.9025,0;.8679,1.0078,0;6.5133,-3.5433,0;-3.0416,1.742,0;6.5155,2.5327,0;-.4392,1.7533,0;.8677,-2.0035,0;

Duplicates CHEMBL5186348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186348.sdf

Formula	C₂₆H₁₃F₂N₅O₂
MW	465.42
InChIKey	SPPMCRAMSPCJPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.4449
PSA	90.63
MR	121.044
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.41155
PM7_Total_Energy_ev	-5818.22816
PM7_Electronic_Energy_ev	-47091.83716
PM7_Dipole_Debye	3.8302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-2.153
PM7_COSMO_Area_square_ang	432.08
PM7_COSMO_Volue_cubic_ang	495.72
PM7_Electron_Affinity_ev	2.153
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-5.9115
PM7_Electronigativity_ev	5.9115
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	4.648906777969935
OPENEYE_Name	1-(2,4-difluorophenyl)-3-(2-pyridyl)-6-(3-pyridyl)pyrazolo[4,3-g]isoquinoline-4,9-dione
SMILES	c1ccnc(c1)c2c3c(n(n2)c4ccc(cc4F)F)C(=O)c5cnc(cc5C3=O)c6cccnc6
Canonical_SMILES	Fc1ccc(c(c1)F)n1nc(c2c1C(=O)c1cnc(cc1C2=O)c1cccnc1)c1ccccn1
InChI	1/C26H13F2N5O2/c27-15-6-7-21(18(28)10-15)33-24-22(23(32-33)19-5-1-2-9-30-19)25(34)16-11-20(14-4-3-8-29-12-14)31-13-17(16)26(24)35/h1-13H
InChI_3D	1S/C26H13F2N5O2/c27-15-6-7-21(18(28)10-15)33-24-22(23(32-33)19-5-1-2-9-30-19)25(34)16-11-20(14-4-3-8-29-12-14)31-13-17(16)26(24)35/h1-13H
AuxInfo	1/0/N:1,2,3,4,7,6,5,10,11,9,8,12,13,14,19,15,16,20,21,22,18,17,23,24,25,26,34,35,27,28,29,30,31,32,33/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s3;s2;;;s4d12;d8;d13s15;;s5;s6d9;s9d18;d7;s8s14;s17s21;d17;s15s17;s16s24;d10s12;d11s21;s13d22;d23;s18s24s30;d25;d26;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:4.3754,2.958,0;5.3524,3.1713,0;-2.6025,.49,0;-1.7328,-.0038,0;4.0643,-3.0159,0;4.373,-3.9671,0;4.0661,2.007,0;.8679,.5078,0;6.0249,-3.4362,0;-2.6068,1.4951,0;6.027,2.426,0;-.8718,1.5027,0;.8679,-1.5035,0;-.8675,.4975,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.7394,-2.2711,0;5.3499,-4.181,0;5.7231,-2.4775,0;4.7406,1.2617,0;;4.4313,.3108,0;3.4722,-1.0081,0;2.6012,.5067,0;2.6037,-1.5046,0;-1.7415,2.0066,0;5.7245,1.4675,0;0,-1.0057,0;5.0234,-.5047,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6022,-2.5046,0;5.6544,-5.1335,0;6.3947,-1.7365,0;4.0399,3.3287,0;5.505,3.6474,0;-3.034,.2375,0;-1.7306,-.5038,0;3.5754,-2.911,0;4.0372,-4.3375,0;3.5771,1.9025,0;.8679,1.0078,0;6.5133,-3.5433,0;-3.0416,1.742,0;6.5155,2.5327,0;-.4392,1.7533,0;.8677,-2.0035,0;
Duplicates	CHEMBL5186348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186348.sdf