CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199622_p7 (2542603)

Formula C₁₇H₂₃FN₃O

MW 304.39

InChIKey MLMVCQYIAGOODR-DYIVQTRXNA-O

Entry_Date 2023-10-01

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 133.86328

PM7_Total_Energy_ev -3709.83763

PM7_Electronic_Energy_ev -27478.02945

PM7_Dipole_Debye 7.66883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.976

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 327.95

PM7_COSMO_Volue_cubic_ang 377.15

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 11.976

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -7.8935

PM7_Electronigativity_ev 7.8935

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 7.6310278322106555

OPENEYE_Name (6-fluoro-1~{H}-indol-3-yl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium

SMILES c1cc(cc2c1c(c[nH]2)C[NH2+]CC3(COC3)N4CCCC4)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2C[NH2+]CC1(COC1)N1CCCC1

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

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

AuxInfo 1/1/N:9,10,2,1,11,12,3,16,4,17,13,14,6,8,5,7,15,22,20,18,19,21/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;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:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;1.1861,-6.3257,0;.8752,-5.3737,0;2.186,-6.3216,0;1.6832,-4.7818,0;4.4704,-5.7811,0;5.1124,-4.5211,0;4.1614,-4.8301,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;2.497,-5.3708,0;3.3117,-2.2146,0;5.4213,-5.4721,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;.6973,-6.4308,0;1.24,-6.8228,0;.6239,-4.9414,0;.4189,-5.5781,0;2.1348,-6.819,0;2.6751,-6.4255,0;2.0168,-4.4094,0;1.3474,-4.4113,0;3.9948,-5.9356,0;4.6248,-6.2566,0;5.5879,-4.3667,0;4.9579,-4.0456,0;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 CHEMBL5199622_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.sdf

Formula	C₁₇H₂₃FN₃O
MW	304.39
InChIKey	MLMVCQYIAGOODR-DYIVQTRXNA-O
Entry_Date	2023-10-01
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	133.86328
PM7_Total_Energy_ev	-3709.83763
PM7_Electronic_Energy_ev	-27478.02945
PM7_Dipole_Debye	7.66883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.976
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	327.95
PM7_COSMO_Volue_cubic_ang	377.15
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	11.976
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-7.8935
PM7_Electronigativity_ev	7.8935
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	7.6310278322106555
OPENEYE_Name	(6-fluoro-1~{H}-indol-3-yl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILES	c1cc(cc2c1c(c[nH]2)C[NH2+]CC3(COC3)N4CCCC4)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2C[NH2+]CC1(COC1)N1CCCC1
InChI	1/C17H22FN3O/c18-14-3-4-15-13(9-20-16(15)7-14)8-19-10-17(11-22-12-17)21-5-1-2-6-21/h3-4,7,9,19-20H,1-2,5-6,8,10-12H2/p+1/fC17H23FN3O/h19H/q+1
InChI_3D	1S/C17H22FN3O/c18-14-3-4-15-13(9-20-16(15)7-14)8-19-10-17(11-22-12-17)21-5-1-2-6-21/h3-4,7,9,19-20H,1-2,5-6,8,10-12H2/p+1
AuxInfo	1/1/N:9,10,2,1,11,12,3,16,4,17,13,14,6,8,5,7,15,22,20,18,19,21/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;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:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;1.1861,-6.3257,0;.8752,-5.3737,0;2.186,-6.3216,0;1.6832,-4.7818,0;4.4704,-5.7811,0;5.1124,-4.5211,0;4.1614,-4.8301,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;2.497,-5.3708,0;3.3117,-2.2146,0;5.4213,-5.4721,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;.6973,-6.4308,0;1.24,-6.8228,0;.6239,-4.9414,0;.4189,-5.5781,0;2.1348,-6.819,0;2.6751,-6.4255,0;2.0168,-4.4094,0;1.3474,-4.4113,0;3.9948,-5.9356,0;4.6248,-6.2566,0;5.5879,-4.3667,0;4.9579,-4.0456,0;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	CHEMBL5199622_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.sdf