CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195947_p7 (2538697)

Formula C₂₃H₂₈FN₄O₂

MW 411.5

InChIKey LHMXORQKQKBZRE-AMVWCCNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.7973

PSA 62.66

MR 120.157

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.17783

PM7_Total_Energy_ev -4997.10253

PM7_Electronic_Energy_ev -42143.18345

PM7_Dipole_Debye 22.92035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 437.78

PM7_COSMO_Volue_cubic_ang 503.32

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -7.309

PM7_Electronigativity_ev 7.309

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 7.524152253521127

OPENEYE_Name 2-[4-[4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CC[NH+](CC4)CC(=O)N(C)C)OC)F

Canonical_SMILES COc1cc(F)ccc1c1ccnc2c1cc([nH]2)[C@@H]1CC[N@H+](CC1)CC(=O)N(C)C

InChI 1/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)/p+1/fC23H28FN4O2/h26,28H/q+1

InChI_3D 1S/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)/p+1

AuxInfo 1/1/N:20,21,22,2,1,3,15,16,6,17,18,5,4,23,19,11,9,8,7,12,10,14,13,30,24,25,27,26,28,29/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s5d8;s2d5;d4;s7;;;;s15;s16;s12s15s16;;;;s14;s6d13;s12s13;s17s18s23;s14s20s21;d14;s10s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:.0005,2.7554,0;.0005,3.7606,0;;2.6938,.311,0;1.7355,3.7606,0;0,-1.0058,0;1.736,0,0;.868,2.2579,0;.868,.5079,0;1.7355,2.7554,0;.868,4.2683,0;3.2858,-.5036,0;1.736,-1.0071,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;9.322,-.0539,0;10.8246,-.9154,0;3.4676,2.7529,0;8.3272,-1.7889,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;9.8246,-.9184,0;9.8298,-2.6505,0;2.6008,2.2541,0;.868,5.2683,0;-.4321,2.5048,0;-.4332,4.0093,0;-.4337,.2487,0;2.8483,.7865,0;2.1693,4.0093,0;-.4327,-1.2564,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;3.2182,3.1863,0;3.9009,3.0023,0;3.7169,2.3195,0;8.3287,-2.2889,0;8.3257,-1.2889,0;2.8483,-1.7939,0;6.6635,-2.2867,0;

Duplicates CHEMBL5195947_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p7.sdf

Formula	C₂₃H₂₈FN₄O₂
MW	411.5
InChIKey	LHMXORQKQKBZRE-AMVWCCNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.7973
PSA	62.66
MR	120.157
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.17783
PM7_Total_Energy_ev	-4997.10253
PM7_Electronic_Energy_ev	-42143.18345
PM7_Dipole_Debye	22.92035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	437.78
PM7_COSMO_Volue_cubic_ang	503.32
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-7.309
PM7_Electronigativity_ev	7.309
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	7.524152253521127
OPENEYE_Name	2-[4-[4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CC[NH+](CC4)CC(=O)N(C)C)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1ccnc2c1cc([nH]2)[C@@H]1CC[N@H+](CC1)CC(=O)N(C)C
InChI	1/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)/p+1/fC23H28FN4O2/h26,28H/q+1
InChI_3D	1S/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)/p+1
AuxInfo	1/1/N:20,21,22,2,1,3,15,16,6,17,18,5,4,23,19,11,9,8,7,12,10,14,13,30,24,25,27,26,28,29/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s5d8;s2d5;d4;s7;;;;s15;s16;s12s15s16;;;;s14;s6d13;s12s13;s17s18s23;s14s20s21;d14;s10s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:.0005,2.7554,0;.0005,3.7606,0;;2.6938,.311,0;1.7355,3.7606,0;0,-1.0058,0;1.736,0,0;.868,2.2579,0;.868,.5079,0;1.7355,2.7554,0;.868,4.2683,0;3.2858,-.5036,0;1.736,-1.0071,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;9.322,-.0539,0;10.8246,-.9154,0;3.4676,2.7529,0;8.3272,-1.7889,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;9.8246,-.9184,0;9.8298,-2.6505,0;2.6008,2.2541,0;.868,5.2683,0;-.4321,2.5048,0;-.4332,4.0093,0;-.4337,.2487,0;2.8483,.7865,0;2.1693,4.0093,0;-.4327,-1.2564,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;3.2182,3.1863,0;3.9009,3.0023,0;3.7169,2.3195,0;8.3287,-2.2889,0;8.3257,-1.2889,0;2.8483,-1.7939,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5195947_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p7.sdf