CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195274_p7 (2537970)

Formula C₁₇H₂₃FN₃O

MW 304.39

InChIKey IJFDTICXPFUHIZ-DYIVQTRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.1731

PSA 44.87

MR 89.4441

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.6473

PM7_Total_Energy_ev -3709.79319

PM7_Electronic_Energy_ev -28244.23459

PM7_Dipole_Debye 5.63137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.967

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 323.3

PM7_COSMO_Volue_cubic_ang 374.05

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 11.967

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -7.815

PM7_Electronigativity_ev 7.815

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 7.35479588150289

OPENEYE_Name (4-fluoro-1~{H}-indol-3-yl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium

SMILES c1cc2c(c(c[nH]2)C[NH2+]CC3(COC3)N4CCCC4)c(c1)F

Canonical_SMILES Fc1cccc2c1c(C[NH2+]CC1(COC1)N1CCCC1)c[nH]2

InChI 1/C17H22FN3O/c18-14-4-3-5-15-16(14)13(9-20-15)8-19-10-17(11-22-12-17)21-6-1-2-7-21/h3-5,9,19-20H,1-2,6-8,10-12H2/p+1/fC17H23FN3O/h19H/q+1

InChI_3D 1S/C17H22FN3O/c18-14-4-3-5-15-16(14)13(9-20-15)8-19-10-17(11-22-12-17)21-6-1-2-7-21/h3-5,9,19-20H,1-2,6-8,10-12H2/p+1

AuxInfo 1/1/N:9,10,1,3,2,11,12,16,4,17,13,14,6,8,7,5,15,22,20,18,19,21/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;s9;s10;;;s13s14;s6;s15;s4s7;s11s12s15;s16s17;s13s14;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s20;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;7.4476,-4.2916,0;7.1397,-3.3386,0;6.6362,-4.8759,0;6.1381,-3.3346,0;4.4704,-5.7811,0;3.2104,-5.139,0;4.1614,-4.8301,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;5.8258,-4.2894,0;3.3117,-2.2146,0;3.5194,-6.09,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;7.9049,-4.0893,0;7.6962,-4.7254,0;7.089,-2.8412,0;7.629,-3.2358,0;6.97,-5.2482,0;6.3016,-5.2474,0;5.6493,-3.2293,0;6.192,-2.8375,0;4.9459,-5.6266,0;4.6248,-6.2566,0;2.7349,-5.2935,0;3.0559,-4.6635,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;3.7873,-2.0602,0;2.8362,-2.3691,0;

Duplicates CHEMBL5195274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p7.sdf

Formula	C₁₇H₂₃FN₃O
MW	304.39
InChIKey	IJFDTICXPFUHIZ-DYIVQTRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.1731
PSA	44.87
MR	89.4441
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.6473
PM7_Total_Energy_ev	-3709.79319
PM7_Electronic_Energy_ev	-28244.23459
PM7_Dipole_Debye	5.63137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.967
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	323.3
PM7_COSMO_Volue_cubic_ang	374.05
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	11.967
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-7.815
PM7_Electronigativity_ev	7.815
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	7.35479588150289
OPENEYE_Name	(4-fluoro-1~{H}-indol-3-yl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILES	c1cc2c(c(c[nH]2)C[NH2+]CC3(COC3)N4CCCC4)c(c1)F
Canonical_SMILES	Fc1cccc2c1c(C[NH2+]CC1(COC1)N1CCCC1)c[nH]2
InChI	1/C17H22FN3O/c18-14-4-3-5-15-16(14)13(9-20-15)8-19-10-17(11-22-12-17)21-6-1-2-7-21/h3-5,9,19-20H,1-2,6-8,10-12H2/p+1/fC17H23FN3O/h19H/q+1
InChI_3D	1S/C17H22FN3O/c18-14-4-3-5-15-16(14)13(9-20-15)8-19-10-17(11-22-12-17)21-6-1-2-7-21/h3-5,9,19-20H,1-2,6-8,10-12H2/p+1
AuxInfo	1/1/N:9,10,1,3,2,11,12,16,4,17,13,14,6,8,7,5,15,22,20,18,19,21/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;s9;s10;;;s13s14;s6;s15;s4s7;s11s12s15;s16s17;s13s14;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s20;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;7.4476,-4.2916,0;7.1397,-3.3386,0;6.6362,-4.8759,0;6.1381,-3.3346,0;4.4704,-5.7811,0;3.2104,-5.139,0;4.1614,-4.8301,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;5.8258,-4.2894,0;3.3117,-2.2146,0;3.5194,-6.09,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;7.9049,-4.0893,0;7.6962,-4.7254,0;7.089,-2.8412,0;7.629,-3.2358,0;6.97,-5.2482,0;6.3016,-5.2474,0;5.6493,-3.2293,0;6.192,-2.8375,0;4.9459,-5.6266,0;4.6248,-6.2566,0;2.7349,-5.2935,0;3.0559,-4.6635,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;3.7873,-2.0602,0;2.8362,-2.3691,0;
Duplicates	CHEMBL5195274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p7.sdf