CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185909_p7 (2527727)

Formula C₁₉H₁₈F₂N₃

MW 326.37

InChIKey TWLUUKLANRHUKU-NTEMQWGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.9741

PSA 22.26

MR 93.7267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.63591

PM7_Total_Energy_ev -4058.07587

PM7_Electronic_Energy_ev -30837.19207

PM7_Dipole_Debye 13.74388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.202

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 319.87

PM7_COSMO_Volue_cubic_ang 386.31

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 12.202

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -7.98

PM7_Electronigativity_ev 7.98

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 7.541496920890573

OPENEYE_Name (5~{R})-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium

SMILES c1ccc(c(c1)c2c3c(nn2Cc4ccccc4F)C[NH+](C3)C)F

Canonical_SMILES C[N@H+]1Cc2c(C1)c(n(n2)Cc1ccccc1F)c1ccccc1F

InChI 1/C19H17F2N3/c1-23-11-15-18(12-23)22-24(10-13-6-2-4-8-16(13)20)19(15)14-7-3-5-9-17(14)21/h2-9H,10-12H2,1H3/p+1/fC19H18F2N3/h23H/q+1

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

AuxInfo 1/1/N:18,2,1,4,3,6,5,8,7,19,16,17,11,9,10,13,12,15,14,24,23,20,22,21/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNN+FFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;;d6;d7s9;d8s11;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;s22;/rC:-.9844,2.9275,0;-3.4911,.9073,0;-.312,3.6678,0;-4.0048,.0493,0;-.685,1.9733,0;-2.4911,.8971,0;.6697,3.4517,0;-3.5136,-.8277,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;-2.5087,-.8467,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;1.9557,2.2804,0;-2.02,-1.7192,0;-1.4727,3.0349,0;-3.7354,1.3435,0;-.4638,4.1442,0;-4.5048,.0565,0;-1.0227,1.6046,0;-2.2361,1.3272,0;1.0058,3.8218,0;-3.7705,-1.2567,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;

Duplicates CHEMBL5185909_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185909_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185909_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185909_p7.sdf

Formula	C₁₉H₁₈F₂N₃
MW	326.37
InChIKey	TWLUUKLANRHUKU-NTEMQWGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.9741
PSA	22.26
MR	93.7267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.63591
PM7_Total_Energy_ev	-4058.07587
PM7_Electronic_Energy_ev	-30837.19207
PM7_Dipole_Debye	13.74388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.202
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	319.87
PM7_COSMO_Volue_cubic_ang	386.31
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	12.202
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-7.98
PM7_Electronigativity_ev	7.98
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	7.541496920890573
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4ccccc4F)C[NH+](C3)C)F
Canonical_SMILES	C[N@H+]1Cc2c(C1)c(n(n2)Cc1ccccc1F)c1ccccc1F
InChI	1/C19H17F2N3/c1-23-11-15-18(12-23)22-24(10-13-6-2-4-8-16(13)20)19(15)14-7-3-5-9-17(14)21/h2-9H,10-12H2,1H3/p+1/fC19H18F2N3/h23H/q+1
InChI_3D	1S/C19H17F2N3/c1-23-11-15-18(12-23)22-24(10-13-6-2-4-8-16(13)20)19(15)14-7-3-5-9-17(14)21/h2-9H,10-12H2,1H3/p+1
AuxInfo	1/1/N:18,2,1,4,3,6,5,8,7,19,16,17,11,9,10,13,12,15,14,24,23,20,22,21/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNN+FFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;;d6;d7s9;d8s11;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;s22;/rC:-.9844,2.9275,0;-3.4911,.9073,0;-.312,3.6678,0;-4.0048,.0493,0;-.685,1.9733,0;-2.4911,.8971,0;.6697,3.4517,0;-3.5136,-.8277,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;-2.5087,-.8467,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;1.9557,2.2804,0;-2.02,-1.7192,0;-1.4727,3.0349,0;-3.7354,1.3435,0;-.4638,4.1442,0;-4.5048,.0565,0;-1.0227,1.6046,0;-2.2361,1.3272,0;1.0058,3.8218,0;-3.7705,-1.2567,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;
Duplicates	CHEMBL5185909_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185909_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185909_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185909_p7.sdf