CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189639_p0 (2531732)

Formula C₁₉H₁₇F₂N₃

MW 325.36

InChIKey YYQDIDBPFOSVRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.7599

PSA 21.06

MR 92.764

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.3259

PM7_Total_Energy_ev -4050.70384

PM7_Electronic_Energy_ev -30140.31788

PM7_Dipole_Debye 3.21422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 320.36

PM7_COSMO_Volue_cubic_ang 387.38

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.5463322454308095

OPENEYE_Name (5~{R})-3-(2-fluorophenyl)-2-[(3-fluorophenyl)methyl]-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)F)CN(C3)C)F

Canonical_SMILES CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)F)c1ccccc1F

InChI 1/C19H17F2N3/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(20)9-13)19(16)15-7-2-3-8-17(15)21/h2-9H,10-12H2,1H3

InChI_3D 1S/C19H17F2N3/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(20)9-13)19(16)15-7-2-3-8-17(15)21/h2-9H,10-12H2,1H3

AuxInfo 1/0/N:18,1,2,3,5,7,4,6,8,19,16,17,11,12,9,10,13,15,14,23,24,20,22,21/rA:41cCCCCCCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d7s8;d6s9;s9d10;s10;s10;s15;;s11;d15;s14s19s20;s16s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5099,-.8344,0;-.685,1.9733,0;-2.5099,-.8401,0;.6697,3.4517,0;-4.005,.0405,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-3.9925,1.7799,0;1.9557,2.2804,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.763,-1.2656,0;-1.0227,1.6046,0;-2.2636,-1.2752,0;1.0058,3.8218,0;-4.5049,.0433,0;-2.24,1.3251,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;

Duplicates CHEMBL5189639_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189639_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189639_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189639_p0.sdf

Formula	C₁₉H₁₇F₂N₃
MW	325.36
InChIKey	YYQDIDBPFOSVRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.7599
PSA	21.06
MR	92.764
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.3259
PM7_Total_Energy_ev	-4050.70384
PM7_Electronic_Energy_ev	-30140.31788
PM7_Dipole_Debye	3.21422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	320.36
PM7_COSMO_Volue_cubic_ang	387.38
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.5463322454308095
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-2-[(3-fluorophenyl)methyl]-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)F)CN(C3)C)F
Canonical_SMILES	CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)F)c1ccccc1F
InChI	1/C19H17F2N3/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(20)9-13)19(16)15-7-2-3-8-17(15)21/h2-9H,10-12H2,1H3
InChI_3D	1S/C19H17F2N3/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(20)9-13)19(16)15-7-2-3-8-17(15)21/h2-9H,10-12H2,1H3
AuxInfo	1/0/N:18,1,2,3,5,7,4,6,8,19,16,17,11,12,9,10,13,15,14,23,24,20,22,21/rA:41cCCCCCCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d7s8;d6s9;s9d10;s10;s10;s15;;s11;d15;s14s19s20;s16s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5099,-.8344,0;-.685,1.9733,0;-2.5099,-.8401,0;.6697,3.4517,0;-4.005,.0405,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-3.9925,1.7799,0;1.9557,2.2804,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.763,-1.2656,0;-1.0227,1.6046,0;-2.2636,-1.2752,0;1.0058,3.8218,0;-4.5049,.0433,0;-2.24,1.3251,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;
Duplicates	CHEMBL5189639_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189639_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189639_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189639_p0.sdf