CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197425_p7 (2540294)

Formula C₁₉H₂₂FN₄O

MW 341.41

InChIKey VXYGXEFRVWLJIR-XIIXKUIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.0213

PSA 34.21

MR 103.352

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.44965

PM7_Total_Energy_ev -4128.1436

PM7_Electronic_Energy_ev -32227.27822

PM7_Dipole_Debye 6.67964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.947

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 356.86

PM7_COSMO_Volue_cubic_ang 414.9

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 10.947

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -7.5195

PM7_Electronigativity_ev 7.5195

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 8.24841433260394

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

SMILES c1cc2c(nc(cn2c1)OC)N3CC[NH+](CC3)Cc4ccc(cc4)F

Canonical_SMILES COc1cn2cccc2c(n1)N1CC[NH+](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/p+1/fC19H22FN4O/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.2858,-.5036,0;3.6209,-6.4403,0;2.2934,-7.5573,0;4.2681,-7.2094,0;2.9405,-8.3265,0;2.6938,-1.3184,0;2.6938,.311,0;2.6368,-6.6181,0;3.9312,-8.1564,0;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;1.993,-5.8529,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.8663,-4.5139,0;-.8675,.4975,0;4.575,-8.9216,0;3.7858,-.5036,0;3.7906,-5.9699,0;1.8009,-7.6441,0;4.7601,-7.1205,0;2.7688,-8.796,0;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;1.6104,-6.1749,0;2.3756,-5.531,0;.544,-4.8961,0;

Duplicates CHEMBL5197425_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p7.sdf

Formula	C₁₉H₂₂FN₄O
MW	341.41
InChIKey	VXYGXEFRVWLJIR-XIIXKUIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.0213
PSA	34.21
MR	103.352
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.44965
PM7_Total_Energy_ev	-4128.1436
PM7_Electronic_Energy_ev	-32227.27822
PM7_Dipole_Debye	6.67964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.947
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	356.86
PM7_COSMO_Volue_cubic_ang	414.9
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	10.947
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-7.5195
PM7_Electronigativity_ev	7.5195
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	8.24841433260394
OPENEYE_Name	1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methoxy-pyrrolo[1,2-a]pyrazine
SMILES	c1cc2c(nc(cn2c1)OC)N3CC[NH+](CC3)Cc4ccc(cc4)F
Canonical_SMILES	COc1cn2cccc2c(n1)N1CC[NH+](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/p+1/fC19H22FN4O/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.2858,-.5036,0;3.6209,-6.4403,0;2.2934,-7.5573,0;4.2681,-7.2094,0;2.9405,-8.3265,0;2.6938,-1.3184,0;2.6938,.311,0;2.6368,-6.6181,0;3.9312,-8.1564,0;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;1.993,-5.8529,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.8663,-4.5139,0;-.8675,.4975,0;4.575,-8.9216,0;3.7858,-.5036,0;3.7906,-5.9699,0;1.8009,-7.6441,0;4.7601,-7.1205,0;2.7688,-8.796,0;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;1.6104,-6.1749,0;2.3756,-5.531,0;.544,-4.8961,0;
Duplicates	CHEMBL5197425_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197425_p7.sdf