CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190379_p0 (2532592)

Formula C₁₈H₁₇FN₄

MW 308.36

InChIKey HRWRQENWVWEZOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.0158

PSA 33.95

MR 90.601

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.93156

PM7_Total_Energy_ev -3648.2077

PM7_Electronic_Energy_ev -27685.90025

PM7_Dipole_Debye 6.60359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 312.52

PM7_COSMO_Volue_cubic_ang 372.97

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.5941238059326293

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

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccnc4)CN(C3)C)F

Canonical_SMILES CN1Cc2c(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

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

AuxInfo 1/0/N:17,1,2,3,5,4,6,7,8,18,15,16,11,9,10,12,14,13,23,19,20,22,21/rA:40cCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHH/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;/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;4.084,-.0256,0;-.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;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;

Duplicates CHEMBL5190379_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p0.sdf

Formula	C₁₈H₁₇FN₄
MW	308.36
InChIKey	HRWRQENWVWEZOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.0158
PSA	33.95
MR	90.601
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.93156
PM7_Total_Energy_ev	-3648.2077
PM7_Electronic_Energy_ev	-27685.90025
PM7_Dipole_Debye	6.60359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	312.52
PM7_COSMO_Volue_cubic_ang	372.97
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.5941238059326293
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-pyridylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccnc4)CN(C3)C)F
Canonical_SMILES	CN1Cc2c(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
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
AuxInfo	1/0/N:17,1,2,3,5,4,6,7,8,18,15,16,11,9,10,12,14,13,23,19,20,22,21/rA:40cCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHH/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;/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;4.084,-.0256,0;-.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;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;
Duplicates	CHEMBL5190379_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190379_p0.sdf