CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186015 (2527832)

Formula C₂₂H₁₈FN₃OS

MW 391.46

InChIKey NNFPESYAVYBNDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.6986

PSA 71.08

MR 112.258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.84841

PM7_Total_Energy_ev -4439.39554

PM7_Electronic_Energy_ev -34853.17022

PM7_Dipole_Debye 4.48764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 392.64

PM7_COSMO_Volue_cubic_ang 449.59

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 2.5360989873589777

OPENEYE_Name 2-[5-fluoro-1-(2-methoxyethyl)indol-3-yl]-4-(1~{H}-indol-3-yl)thiazole

SMILES c1ccc2c(c1)c(c[nH]2)c3csc(n3)c4cn(c5c4cc(cc5)F)CCOC

Canonical_SMILES COCCn1cc(c2c1ccc(c2)F)c1scc(n1)c1c[nH]c2c1cccc2

InChI 1/C22H18FN3OS/c1-27-9-8-26-12-18(16-10-14(23)6-7-21(16)26)22-25-20(13-28-22)17-11-24-19-5-3-2-4-15(17)19/h2-7,10-13,24H,8-9H2,1H3

InChI_3D 1S/C22H18FN3OS/c1-27-9-8-26-12-18(16-10-14(23)6-7-21(16)26)22-25-20(13-28-22)17-11-24-19-5-3-2-4-15(17)19/h2-7,10-13,24H,8-9H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,6,5,21,22,7,8,9,10,17,11,12,13,14,15,18,16,19,27,24,23,25,26,28/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3;s7;d8s11;d9s12;d4s11;s5d12;s6d7;d10s13;s14;;;s21;s18d19;s8s15;s9s16s21;s20s22;s17;s10s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.0977,-6.3871,0;4.0985,-6.4864,0;4.2801,-4.7597,0;3.2858,.5023,0;1.7362,-4.1477,0;3.9534,-1.5739,0;1.736,-.0012,0;3.286,-4.6513,0;2.6938,-.3125,0;2.6941,-3.8364,0;1.736,1.0058,0;2.6941,-5.466,0;4.6897,-5.6726,0;3.0028,-1.2636,0;3.0031,-2.8854,0;-1.4997,-7.5058,0;.9273,-5.7425,0;.1183,-6.3302,0;2.4152,-2.0745,0;2.6938,1.3169,0;1.7363,-5.1547,0;-.6907,-6.918,0;5.6844,-5.7757,0;3.9581,-2.5741,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8038,-6.7916,0;4.3032,-6.9425,0;4.5742,-4.3554,0;3.7858,.5023,0;1.3317,-3.8538,0;4.3574,-1.2793,0;-1.2058,-7.9103,0;-1.7936,-7.1013,0;-1.9042,-7.7997,0;.6334,-5.3379,0;1.2212,-6.147,0;.4122,-6.7348,0;-.1756,-5.9257,0;2.8483,1.7924,0;

Duplicates CHEMBL5186015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186015.sdf

Formula	C₂₂H₁₈FN₃OS
MW	391.46
InChIKey	NNFPESYAVYBNDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.6986
PSA	71.08
MR	112.258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.84841
PM7_Total_Energy_ev	-4439.39554
PM7_Electronic_Energy_ev	-34853.17022
PM7_Dipole_Debye	4.48764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	392.64
PM7_COSMO_Volue_cubic_ang	449.59
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	2.5360989873589777
OPENEYE_Name	2-[5-fluoro-1-(2-methoxyethyl)indol-3-yl]-4-(1~{H}-indol-3-yl)thiazole
SMILES	c1ccc2c(c1)c(c[nH]2)c3csc(n3)c4cn(c5c4cc(cc5)F)CCOC
Canonical_SMILES	COCCn1cc(c2c1ccc(c2)F)c1scc(n1)c1c[nH]c2c1cccc2
InChI	1/C22H18FN3OS/c1-27-9-8-26-12-18(16-10-14(23)6-7-21(16)26)22-25-20(13-28-22)17-11-24-19-5-3-2-4-15(17)19/h2-7,10-13,24H,8-9H2,1H3
InChI_3D	1S/C22H18FN3OS/c1-27-9-8-26-12-18(16-10-14(23)6-7-21(16)26)22-25-20(13-28-22)17-11-24-19-5-3-2-4-15(17)19/h2-7,10-13,24H,8-9H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,6,5,21,22,7,8,9,10,17,11,12,13,14,15,18,16,19,27,24,23,25,26,28/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3;s7;d8s11;d9s12;d4s11;s5d12;s6d7;d10s13;s14;;;s21;s18d19;s8s15;s9s16s21;s20s22;s17;s10s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.0977,-6.3871,0;4.0985,-6.4864,0;4.2801,-4.7597,0;3.2858,.5023,0;1.7362,-4.1477,0;3.9534,-1.5739,0;1.736,-.0012,0;3.286,-4.6513,0;2.6938,-.3125,0;2.6941,-3.8364,0;1.736,1.0058,0;2.6941,-5.466,0;4.6897,-5.6726,0;3.0028,-1.2636,0;3.0031,-2.8854,0;-1.4997,-7.5058,0;.9273,-5.7425,0;.1183,-6.3302,0;2.4152,-2.0745,0;2.6938,1.3169,0;1.7363,-5.1547,0;-.6907,-6.918,0;5.6844,-5.7757,0;3.9581,-2.5741,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8038,-6.7916,0;4.3032,-6.9425,0;4.5742,-4.3554,0;3.7858,.5023,0;1.3317,-3.8538,0;4.3574,-1.2793,0;-1.2058,-7.9103,0;-1.7936,-7.1013,0;-1.9042,-7.7997,0;.6334,-5.3379,0;1.2212,-6.147,0;.4122,-6.7348,0;-.1756,-5.9257,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186015.sdf