CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197425_p0 (2540293)

Formula C₁₉H₂₁FN₄O

MW 340.4

InChIKey VXYGXEFRVWLJIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.8071

PSA 33.01

MR 102.389

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.44064

PM7_Total_Energy_ev -4120.94818

PM7_Electronic_Energy_ev -31638.68349

PM7_Dipole_Debye 1.86758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.186

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 356.79

PM7_COSMO_Volue_cubic_ang 409.58

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.186

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.272177775667806

OPENEYE_Name 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxy-pyrrolo[1,2-a]pyrazine

SMILES c1cc2c(nc(cn2c1)OC)N3CCN(CC3)Cc4ccc(cc4)F

Canonical_SMILES COc1cn2cccc2c(n1)N1CCN(CC1)Cc1ccc(cc1)F

InChI 1/C19H21FN4O/c1-25-18-14-24-8-2-3-17(24)19(21-18)23-11-9-22(10-12-23)13-15-4-6-16(20)7-5-15/h2-8,14H,9-13H2,1H3

InChI_3D 1S/C19H21FN4O/c1-25-18-14-24-8-2-3-17(24)19(21-18)23-11-9-22(10-12-23)13-15-4-6-16(20)7-5-15/h2-8,14H,9-13H2,1H3

AuxInfo 1/0/N:18,1,6,2,3,4,5,7,16,17,14,15,19,11,8,9,10,13,12,25,20,23,22,21,24/E:(4,5)(6,7)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;s10;d11;;;s14;s15;;s8;d12s13;s7s10s11;s12s14s15;s16s17s19;s13s18;s9;s1;s2;s3;s4;s5;s6;s7;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:3.2858,-.5036,0;1.7324,-7.0119,0;-.0026,-7.0109,0;1.7318,-8.0171,0;-.0032,-8.0161,0;2.6938,-1.3184,0;2.6938,.311,0;.8652,-6.5139,0;.864,-8.5243,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;1.7346,-3.0018,0;-.0002,-3.0008,0;1.734,-4.0069,0;-.0008,-4.0059,0;-.8704,1.4975,0;.8657,-5.5139,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.8663,-4.5139,0;-.8675,.4975,0;.8635,-9.5243,0;3.7858,-.5036,0;2.1652,-6.7615,0;-.4351,-6.76,0;2.1654,-8.2661,0;-.4371,-8.2646,0;2.8483,-1.7939,0;2.8483,.7865,0;.868,1.0079,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;-.3704,1.4989,0;-.8718,1.9975,0;-1.3704,1.496,0;.3657,-5.5136,0;1.3657,-5.5142,0;

Duplicates CHEMBL5197425_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p0.sdf

Formula	C₁₉H₂₁FN₄O
MW	340.4
InChIKey	VXYGXEFRVWLJIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.8071
PSA	33.01
MR	102.389
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.44064
PM7_Total_Energy_ev	-4120.94818
PM7_Electronic_Energy_ev	-31638.68349
PM7_Dipole_Debye	1.86758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.186
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	356.79
PM7_COSMO_Volue_cubic_ang	409.58
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.186
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.272177775667806
OPENEYE_Name	1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxy-pyrrolo[1,2-a]pyrazine
SMILES	c1cc2c(nc(cn2c1)OC)N3CCN(CC3)Cc4ccc(cc4)F
Canonical_SMILES	COc1cn2cccc2c(n1)N1CCN(CC1)Cc1ccc(cc1)F
InChI	1/C19H21FN4O/c1-25-18-14-24-8-2-3-17(24)19(21-18)23-11-9-22(10-12-23)13-15-4-6-16(20)7-5-15/h2-8,14H,9-13H2,1H3
InChI_3D	1S/C19H21FN4O/c1-25-18-14-24-8-2-3-17(24)19(21-18)23-11-9-22(10-12-23)13-15-4-6-16(20)7-5-15/h2-8,14H,9-13H2,1H3
AuxInfo	1/0/N:18,1,6,2,3,4,5,7,16,17,14,15,19,11,8,9,10,13,12,25,20,23,22,21,24/E:(4,5)(6,7)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;s10;d11;;;s14;s15;;s8;d12s13;s7s10s11;s12s14s15;s16s17s19;s13s18;s9;s1;s2;s3;s4;s5;s6;s7;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:3.2858,-.5036,0;1.7324,-7.0119,0;-.0026,-7.0109,0;1.7318,-8.0171,0;-.0032,-8.0161,0;2.6938,-1.3184,0;2.6938,.311,0;.8652,-6.5139,0;.864,-8.5243,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;1.7346,-3.0018,0;-.0002,-3.0008,0;1.734,-4.0069,0;-.0008,-4.0059,0;-.8704,1.4975,0;.8657,-5.5139,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.8663,-4.5139,0;-.8675,.4975,0;.8635,-9.5243,0;3.7858,-.5036,0;2.1652,-6.7615,0;-.4351,-6.76,0;2.1654,-8.2661,0;-.4371,-8.2646,0;2.8483,-1.7939,0;2.8483,.7865,0;.868,1.0079,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;-.3704,1.4989,0;-.8718,1.9975,0;-1.3704,1.496,0;.3657,-5.5136,0;1.3657,-5.5142,0;
Duplicates	CHEMBL5197425_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p0.sdf