CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190379_p7 (2532593)

Formula C₁₈H₁₈FN₄

MW 309.37

InChIKey HRWRQENWVWEZOK-OQAQYDPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.23

PSA 35.15

MR 91.5637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.08421

PM7_Total_Energy_ev -3655.58036

PM7_Electronic_Energy_ev -28125.06732

PM7_Dipole_Debye 12.08332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.534

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 314.54

PM7_COSMO_Volue_cubic_ang 376.54

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 12.534

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -8.166

PM7_Electronigativity_ev 8.166

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 7.633190934065934

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

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccnc4)C[NH+](C3)C)F

Canonical_SMILES C[N@H+]1Cc2c(C1)c(n(n2)Cc1cccnc1)c1ccccc1F

InChI 1/C18H17FN4/c1-22-11-15-17(12-22)21-23(10-13-5-4-8-20-9-13)18(15)14-6-2-3-7-16(14)19/h2-9H,10-12H2,1H3/p+1/fC18H18FN4/h22H/q+1

InChI_3D 1S/C18H17FN4/c1-22-11-15-17(12-22)21-23(10-13-5-4-8-20-9-13)18(15)14-6-2-3-7-16(14)19/h2-9H,10-12H2,1H3/p+1

AuxInfo 1/1/N:17,1,2,3,5,4,6,7,8,18,15,16,11,9,10,12,14,13,23,19,20,22,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNN+FHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d6s9;s9d10;s10;s10;s14;;s11;d7s8;d14;s13s18s20;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;/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;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;-3.5,.9096,0;.5797,-.8148,0;;3.084,-.0206,0;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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;

Duplicates CHEMBL5190379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p7.sdf

Formula	C₁₈H₁₈FN₄
MW	309.37
InChIKey	HRWRQENWVWEZOK-OQAQYDPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.23
PSA	35.15
MR	91.5637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.08421
PM7_Total_Energy_ev	-3655.58036
PM7_Electronic_Energy_ev	-28125.06732
PM7_Dipole_Debye	12.08332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.534
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	314.54
PM7_COSMO_Volue_cubic_ang	376.54
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	12.534
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-8.166
PM7_Electronigativity_ev	8.166
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	7.633190934065934
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-pyridylmethyl)-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccnc4)C[NH+](C3)C)F
Canonical_SMILES	C[N@H+]1Cc2c(C1)c(n(n2)Cc1cccnc1)c1ccccc1F
InChI	1/C18H17FN4/c1-22-11-15-17(12-22)21-23(10-13-5-4-8-20-9-13)18(15)14-6-2-3-7-16(14)19/h2-9H,10-12H2,1H3/p+1/fC18H18FN4/h22H/q+1
InChI_3D	1S/C18H17FN4/c1-22-11-15-17(12-22)21-23(10-13-5-4-8-20-9-13)18(15)14-6-2-3-7-16(14)19/h2-9H,10-12H2,1H3/p+1
AuxInfo	1/1/N:17,1,2,3,5,4,6,7,8,18,15,16,11,9,10,12,14,13,23,19,20,22,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNN+FHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d6s9;s9d10;s10;s10;s14;;s11;d7s8;d14;s13s18s20;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;/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;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;-3.5,.9096,0;.5797,-.8148,0;;3.084,-.0206,0;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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;
Duplicates	CHEMBL5190379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p7.sdf