CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196084_p7 (2538844)

Formula C₂₁H₂₆FN₆O

MW 397.48

InChIKey KXZLWAAQYGMLJX-RETBGVMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.5219

PSA 67.49

MR 115.358

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.82017

PM7_Total_Energy_ev -4800.76774

PM7_Electronic_Energy_ev -41154.76959

PM7_Dipole_Debye 24.98332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -3.824

PM7_COSMO_Area_square_ang 404.55

PM7_COSMO_Volue_cubic_ang 478.16

PM7_Electron_Affinity_ev 3.824

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 6.459

PM7_Global_Hardness_ev 3.2295

PM7_Global_Softness_ev 0.3096454559529339

PM7_Chemical_Potential_ev -7.0535

PM7_Electronigativity_ev 7.0535

PM7_Back_Donation_Energy_ev -0.807375

PM7_Electrophilicity_ev 7.702719035454405

OPENEYE_Name 3-[[4-(5-fluoroindolin-1-yl)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carbonyl]amino]propyl-dimethyl-ammonium

SMILES c1cc(cc2c1N(CC2)c3c4c(cc(n4C)C(=O)NCCC[NH+](C)C)ncn3)F

Canonical_SMILES C[NH+](CCCNC(=O)c1cc2c(n1C)c(ncn2)N1CCc2c1ccc(c2)F)C

InChI 1/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)/p+1/fC21H26FN6O/h23,26H/q+1

InChI_3D 1S/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)/p+1

AuxInfo 1/1/N:17,18,16,19,2,1,14,20,21,15,3,4,5,6,10,7,9,11,8,12,13,29,26,22,23,27,24,25,28/E:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;d7;s1d6;s2d3;d4;s8;s11;s6;s14;;;;;s19;s19;d5s7;s5d12;s8s11s16;s9s12s15;s13s20;s17s18s21;d13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.5353,4.154,0;2.8768,4.6891,0;1.736,-.0012,0;4.5282,4.1539,0;4.217,3.1961,0;1.736,1.0058,0;;5.8466,3.1961,0;3.2346,2.9813,0;6.7976,2.8871,0;2.6938,-.3125,0;3.2858,.5023,0;5.0319,1.6043,0;11.1187,1.6237,0;11.7607,.3636,0;8.9076,1.2908,0;7.9565,1.5999,0;9.8586,.9817,0;3.8562,4.8944,0;2.566,3.7325,0;5.0318,2.6043,0;2.6938,1.3169,0;7.0055,1.9089,0;10.8097,.6727,0;7.5408,3.5562,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.8292,4.5585,0;2.5427,5.0611,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;4.5319,1.6043,0;5.5319,1.6044,0;5.0319,1.1043,0;10.6432,1.7783,0;11.5943,1.4692,0;11.2733,2.0992,0;11.9152,.8391,0;11.6062,-.1119,0;12.2362,.2091,0;9.0621,1.7663,0;8.7531,.8153,0;8.1111,2.0754,0;7.802,1.1243,0;10.0132,1.4573,0;9.7041,.5062,0;6.6339,1.5744,0;10.6551,.1972,0;

Duplicates CHEMBL5196084_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p7.sdf

Formula	C₂₁H₂₆FN₆O
MW	397.48
InChIKey	KXZLWAAQYGMLJX-RETBGVMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.5219
PSA	67.49
MR	115.358
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.82017
PM7_Total_Energy_ev	-4800.76774
PM7_Electronic_Energy_ev	-41154.76959
PM7_Dipole_Debye	24.98332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-3.824
PM7_COSMO_Area_square_ang	404.55
PM7_COSMO_Volue_cubic_ang	478.16
PM7_Electron_Affinity_ev	3.824
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	6.459
PM7_Global_Hardness_ev	3.2295
PM7_Global_Softness_ev	0.3096454559529339
PM7_Chemical_Potential_ev	-7.0535
PM7_Electronigativity_ev	7.0535
PM7_Back_Donation_Energy_ev	-0.807375
PM7_Electrophilicity_ev	7.702719035454405
OPENEYE_Name	3-[[4-(5-fluoroindolin-1-yl)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carbonyl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(cc2c1N(CC2)c3c4c(cc(n4C)C(=O)NCCC[NH+](C)C)ncn3)F
Canonical_SMILES	C[NH+](CCCNC(=O)c1cc2c(n1C)c(ncn2)N1CCc2c1ccc(c2)F)C
InChI	1/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)/p+1/fC21H26FN6O/h23,26H/q+1
InChI_3D	1S/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)/p+1
AuxInfo	1/1/N:17,18,16,19,2,1,14,20,21,15,3,4,5,6,10,7,9,11,8,12,13,29,26,22,23,27,24,25,28/E:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;d7;s1d6;s2d3;d4;s8;s11;s6;s14;;;;;s19;s19;d5s7;s5d12;s8s11s16;s9s12s15;s13s20;s17s18s21;d13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.5353,4.154,0;2.8768,4.6891,0;1.736,-.0012,0;4.5282,4.1539,0;4.217,3.1961,0;1.736,1.0058,0;;5.8466,3.1961,0;3.2346,2.9813,0;6.7976,2.8871,0;2.6938,-.3125,0;3.2858,.5023,0;5.0319,1.6043,0;11.1187,1.6237,0;11.7607,.3636,0;8.9076,1.2908,0;7.9565,1.5999,0;9.8586,.9817,0;3.8562,4.8944,0;2.566,3.7325,0;5.0318,2.6043,0;2.6938,1.3169,0;7.0055,1.9089,0;10.8097,.6727,0;7.5408,3.5562,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.8292,4.5585,0;2.5427,5.0611,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;4.5319,1.6043,0;5.5319,1.6044,0;5.0319,1.1043,0;10.6432,1.7783,0;11.5943,1.4692,0;11.2733,2.0992,0;11.9152,.8391,0;11.6062,-.1119,0;12.2362,.2091,0;9.0621,1.7663,0;8.7531,.8153,0;8.1111,2.0754,0;7.802,1.1243,0;10.0132,1.4573,0;9.7041,.5062,0;6.6339,1.5744,0;10.6551,.1972,0;
Duplicates	CHEMBL5196084_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p7.sdf