CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195274_p0 (2537969)

Formula C₁₇H₂₂FN₃O

MW 303.38

InChIKey IJFDTICXPFUHIZ-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 -5.88814

PM7_Total_Energy_ev -3702.59698

PM7_Electronic_Energy_ev -27491.01257

PM7_Dipole_Debye 4.03497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 326.71

PM7_COSMO_Volue_cubic_ang 371.86

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 2.3709094748997206

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

SMILES c1cc2c(c(c[nH]2)CNCC3(COC3)N4CCCC4)c(c1)F

Canonical_SMILES Fc1cccc2c1c(CNCC1(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

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

AuxInfo 1/0/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)/rA:44nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.1783,.3287,0;6.1991,.5385,0;7.2787,-.6662,0;5.6948,-.3269,0;6.9797,-2.9945,0;5.7937,-3.7646,0;6.0016,-2.7865,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;6.3655,-1.0748,0;3.3117,-2.2146,0;6.7717,-3.9725,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;7.2318,.8258,0;7.6783,.327,0;5.7429,.7433,0;6.3547,1.0136,0;7.768,-.5633,0;7.4331,-1.1417,0;5.3593,-.6976,0;5.2913,-.0317,0;7.0837,-2.5054,0;7.4687,-3.0985,0;5.6897,-4.2537,0;5.3046,-3.6606,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;2.8483,1.7924,0;2.9772,-2.5862,0;

Duplicates CHEMBL5195274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p0.sdf

Formula	C₁₇H₂₂FN₃O
MW	303.38
InChIKey	IJFDTICXPFUHIZ-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	-5.88814
PM7_Total_Energy_ev	-3702.59698
PM7_Electronic_Energy_ev	-27491.01257
PM7_Dipole_Debye	4.03497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	326.71
PM7_COSMO_Volue_cubic_ang	371.86
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	2.3709094748997206
OPENEYE_Name	1-(4-fluoro-1~{H}-indol-3-yl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILES	c1cc2c(c(c[nH]2)CNCC3(COC3)N4CCCC4)c(c1)F
Canonical_SMILES	Fc1cccc2c1c(CNCC1(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
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
AuxInfo	1/0/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)/rA:44nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.1783,.3287,0;6.1991,.5385,0;7.2787,-.6662,0;5.6948,-.3269,0;6.9797,-2.9945,0;5.7937,-3.7646,0;6.0016,-2.7865,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;6.3655,-1.0748,0;3.3117,-2.2146,0;6.7717,-3.9725,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;7.2318,.8258,0;7.6783,.327,0;5.7429,.7433,0;6.3547,1.0136,0;7.768,-.5633,0;7.4331,-1.1417,0;5.3593,-.6976,0;5.2913,-.0317,0;7.0837,-2.5054,0;7.4687,-3.0985,0;5.6897,-4.2537,0;5.3046,-3.6606,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;2.8483,1.7924,0;2.9772,-2.5862,0;
Duplicates	CHEMBL5195274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195274_p0.sdf