CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198269_p0 (2541184)

Formula C₁₇H₂₂FN₃O

MW 303.38

InChIKey RRRPDAQDNPNJEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.5902

PSA 40.29

MR 88.1864

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.99394

PM7_Total_Energy_ev -3702.52215

PM7_Electronic_Energy_ev -27024.11773

PM7_Dipole_Debye 4.1175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 329.57

PM7_COSMO_Volue_cubic_ang 371.94

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.3784379854368933

OPENEYE_Name 1-(7-fluoro-1~{H}-indol-3-yl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine

SMILES c1cc2c(c[nH]c2c(c1)F)CNCC3(COC3)N4CCCC4

Canonical_SMILES Fc1cccc2c1[nH]cc2CNCC1(COC1)N1CCCC1

InChI 1/C17H22FN3O/c18-15-5-3-4-14-13(9-20-16(14)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

InChI_3D 1S/C17H22FN3O/c18-15-5-3-4-14-13(9-20-16(14)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

AuxInfo 1/0/N:9,10,1,2,3,11,12,16,4,17,13,14,6,5,8,7,15,22,20,18,19,21/E:(1,2)(6,7)(11,12)/rA:44nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;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;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;4.9827,-5.4188,0;5.1925,-4.4396,0;3.9879,-5.5192,0;4.3271,-3.9353,0;1.6596,-5.2202,0;.8895,-4.0342,0;1.8675,-4.2421,0;3.2345,-1.9769,0;2.0755,-3.264,0;2.6938,1.3169,0;3.5792,-4.606,0;2.2834,-2.2858,0;.6815,-5.0122,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;5.4799,-5.4723,0;4.9811,-5.9188,0;5.3973,-3.9834,0;5.6677,-4.5952,0;4.0907,-6.0085,0;3.5123,-5.6736,0;3.9564,-3.5998,0;4.6224,-3.5318,0;2.1486,-5.3242,0;1.5556,-5.7092,0;.4004,-3.9302,0;.9934,-3.5451,0;3.389,-2.4524,0;3.71,-1.8224,0;2.5645,-3.368,0;1.5864,-3.16,0;2.8483,1.7924,0;1.9119,-1.9513,0;

Duplicates CHEMBL5198269_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198269_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198269_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198269_p0.sdf

Formula	C₁₇H₂₂FN₃O
MW	303.38
InChIKey	RRRPDAQDNPNJEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.5902
PSA	40.29
MR	88.1864
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.99394
PM7_Total_Energy_ev	-3702.52215
PM7_Electronic_Energy_ev	-27024.11773
PM7_Dipole_Debye	4.1175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	329.57
PM7_COSMO_Volue_cubic_ang	371.94
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.3784379854368933
OPENEYE_Name	1-(7-fluoro-1~{H}-indol-3-yl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILES	c1cc2c(c[nH]c2c(c1)F)CNCC3(COC3)N4CCCC4
Canonical_SMILES	Fc1cccc2c1[nH]cc2CNCC1(COC1)N1CCCC1
InChI	1/C17H22FN3O/c18-15-5-3-4-14-13(9-20-16(14)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
InChI_3D	1S/C17H22FN3O/c18-15-5-3-4-14-13(9-20-16(14)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
AuxInfo	1/0/N:9,10,1,2,3,11,12,16,4,17,13,14,6,5,8,7,15,22,20,18,19,21/E:(1,2)(6,7)(11,12)/rA:44nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;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;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;4.9827,-5.4188,0;5.1925,-4.4396,0;3.9879,-5.5192,0;4.3271,-3.9353,0;1.6596,-5.2202,0;.8895,-4.0342,0;1.8675,-4.2421,0;3.2345,-1.9769,0;2.0755,-3.264,0;2.6938,1.3169,0;3.5792,-4.606,0;2.2834,-2.2858,0;.6815,-5.0122,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;5.4799,-5.4723,0;4.9811,-5.9188,0;5.3973,-3.9834,0;5.6677,-4.5952,0;4.0907,-6.0085,0;3.5123,-5.6736,0;3.9564,-3.5998,0;4.6224,-3.5318,0;2.1486,-5.3242,0;1.5556,-5.7092,0;.4004,-3.9302,0;.9934,-3.5451,0;3.389,-2.4524,0;3.71,-1.8224,0;2.5645,-3.368,0;1.5864,-3.16,0;2.8483,1.7924,0;1.9119,-1.9513,0;
Duplicates	CHEMBL5198269_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198269_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198269_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198269_p0.sdf