CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191480 (2533812)

Formula C₂₁H₂₂FN₃OS

MW 383.48

InChIKey GDZUZOMECBQUNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.70468

PSA 77.27

MR 109.942

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.65239

PM7_Total_Energy_ev -4372.04598

PM7_Electronic_Energy_ev -34741.99306

PM7_Dipole_Debye 7.62026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 399.06

PM7_COSMO_Volue_cubic_ang 464.53

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 2.8829921074494598

OPENEYE_Name 3-[4-ethyl-2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-7-oxo-thieno[2,3-c]pyridin-6-yl]propanenitrile

SMILES C(#N)CCn1cc(c2cc(sc2c1=O)CN(c3ccc(cc3)F)CC)CC

Canonical_SMILES N#CCCn1cc(CC)c2c(c1=O)sc(c2)CN(c1ccc(cc1)F)CC

InChI 1/C21H22FN3OS/c1-3-15-13-25(11-5-10-23)21(26)20-19(15)12-18(27-20)14-24(4-2)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,11,14H2,1-2H3

InChI_3D 1S/C21H22FN3OS/c1-3-15-13-25(11-5-10-23)21(26)20-19(15)12-18(27-20)14-24(4-2)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,11,14H2,1-2H3

AuxInfo 1/0/N:15,16,19,21,17,4,5,2,3,1,20,6,12,18,13,9,8,11,7,10,14,26,22,24,23,25,27/E:(6,7)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;;s7d12;s10;;;s1;s11;s13s15;s17;s16;t1;s12s14s20;s8s18s21;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.6025,2.4981,0;6.7858,1.3656,0;5.2832,2.233,0;7.2883,2.2362,0;5.7857,3.1036,0;2.6938,-.3125,0;1.736,-.0012,0;5.7857,1.3685,0;6.7908,3.1096,0;1.736,1.0058,0;3.2858,.5023,0;;.868,-.4978,0;.868,1.5138,0;.867,-2.4978,0;6.2859,-1.2296,0;-1.735,2.0007,0;4.2858,.5024,0;.8675,-1.4978,0;-.8675,1.5032,0;5.7859,-.3636,0;-3.47,2.9956,0;0,1.0058,0;5.2858,.5024,0;.868,2.5138,0;7.2908,3.9756,0;2.6938,1.3169,0;7.0352,.9323,0;4.7832,2.2323,0;7.7883,2.2347,0;5.5344,3.5359,0;2.8483,-.788,0;-.4327,-.2506,0;1.367,-2.4981,0;.367,-2.4975,0;.8667,-2.9978,0;6.7189,-.9796,0;5.8529,-1.4796,0;6.5359,-1.6626,0;-1.4863,2.4344,0;-1.9837,1.5669,0;4.2858,.0024,0;4.2858,1.0024,0;1.3675,-1.4981,0;.3675,-1.4975,0;-.6188,1.937,0;-1.1162,1.0695,0;6.2188,-.1136,0;5.3529,-.6136,0;

Duplicates CHEMBL5191480

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191480.sdf

Formula	C₂₁H₂₂FN₃OS
MW	383.48
InChIKey	GDZUZOMECBQUNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.70468
PSA	77.27
MR	109.942
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.65239
PM7_Total_Energy_ev	-4372.04598
PM7_Electronic_Energy_ev	-34741.99306
PM7_Dipole_Debye	7.62026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	399.06
PM7_COSMO_Volue_cubic_ang	464.53
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	2.8829921074494598
OPENEYE_Name	3-[4-ethyl-2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-7-oxo-thieno[2,3-c]pyridin-6-yl]propanenitrile
SMILES	C(#N)CCn1cc(c2cc(sc2c1=O)CN(c3ccc(cc3)F)CC)CC
Canonical_SMILES	N#CCCn1cc(CC)c2c(c1=O)sc(c2)CN(c1ccc(cc1)F)CC
InChI	1/C21H22FN3OS/c1-3-15-13-25(11-5-10-23)21(26)20-19(15)12-18(27-20)14-24(4-2)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,11,14H2,1-2H3
InChI_3D	1S/C21H22FN3OS/c1-3-15-13-25(11-5-10-23)21(26)20-19(15)12-18(27-20)14-24(4-2)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,11,14H2,1-2H3
AuxInfo	1/0/N:15,16,19,21,17,4,5,2,3,1,20,6,12,18,13,9,8,11,7,10,14,26,22,24,23,25,27/E:(6,7)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;;s7d12;s10;;;s1;s11;s13s15;s17;s16;t1;s12s14s20;s8s18s21;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.6025,2.4981,0;6.7858,1.3656,0;5.2832,2.233,0;7.2883,2.2362,0;5.7857,3.1036,0;2.6938,-.3125,0;1.736,-.0012,0;5.7857,1.3685,0;6.7908,3.1096,0;1.736,1.0058,0;3.2858,.5023,0;;.868,-.4978,0;.868,1.5138,0;.867,-2.4978,0;6.2859,-1.2296,0;-1.735,2.0007,0;4.2858,.5024,0;.8675,-1.4978,0;-.8675,1.5032,0;5.7859,-.3636,0;-3.47,2.9956,0;0,1.0058,0;5.2858,.5024,0;.868,2.5138,0;7.2908,3.9756,0;2.6938,1.3169,0;7.0352,.9323,0;4.7832,2.2323,0;7.7883,2.2347,0;5.5344,3.5359,0;2.8483,-.788,0;-.4327,-.2506,0;1.367,-2.4981,0;.367,-2.4975,0;.8667,-2.9978,0;6.7189,-.9796,0;5.8529,-1.4796,0;6.5359,-1.6626,0;-1.4863,2.4344,0;-1.9837,1.5669,0;4.2858,.0024,0;4.2858,1.0024,0;1.3675,-1.4981,0;.3675,-1.4975,0;-.6188,1.937,0;-1.1162,1.0695,0;6.2188,-.1136,0;5.3529,-.6136,0;
Duplicates	CHEMBL5191480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191480.sdf