CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108933_p0_t0 (9561)

Formula C₂₆H₂₆FN₃OS

MW 447.57

InChIKey JRQRQMINYXEZFS-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.3105

PSA 83.5

MR 133.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.10788

PM7_Total_Energy_ev -5039.7315

PM7_Electronic_Energy_ev -48008.75746

PM7_Dipole_Debye 3.60035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 408.2

PM7_COSMO_Volue_cubic_ang 547.98

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.355073127497744

OPENEYE_Name (1~{Z},2~{S})-2-(benzhydrylcarbamoyl)-~{N}-[(2-fluorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)C(c2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4F)S

Canonical_SMILES O=C([C@@H]1CCCN1/C(=N/Cc1ccccc1F)/S)NC(c1ccccc1)c1ccccc1

InChI 1/C26H26FN3OS/c27-22-15-8-7-14-21(22)18-28-26(32)30-17-9-16-23(30)25(31)29-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,23-24H,9,16-18H2,(H,28,32)(H,29,31)/f/h29,32H

InChI_3D 1S/C26H26FN3OS/c27-22-15-8-7-14-21(22)18-28-26(32)30-17-9-16-23(30)25(31)29-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,23-24H,9,16-18H2,(H,28,32)(H,29,31)/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,21,9,10,11,12,13,14,22,23,25,15,16,17,18,24,26,19,20,31,27,29,28,30,32/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s21;s21;s19s22;s17;s15s16;w20s25;s20s23s24;s19s26;d19;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s29;s32;/rC:5.19,-2.3089,0;6.5719,2.8264,0;4.19,-2.3108,0;5.6935,-1.4449,0;6.5737,1.8264,0;5.7078,3.3299,0;.486,7.2926,0;1.3483,7.799,0;3.6883,-1.4397,0;5.1918,-.5738,0;5.7027,1.3247,0;4.8368,2.8282,0;.4876,6.2926,0;2.2211,7.3003,0;4.1867,-.5668,0;4.8298,1.8231,0;1.3603,5.7939,0;2.2315,6.2953,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3619,4.7939,0;3.3133,.9497,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;3.0998,5.7991,0;-.3687,3.7913,0;5.4396,-2.7422,0;7.0052,3.0759,0;3.9402,-2.7439,0;6.1935,-1.4461,0;7.0068,1.5765,0;5.7091,3.8298,0;.0519,7.5407,0;1.3454,8.299,0;3.1883,-1.4406,0;5.4435,-.1418,0;5.7036,.8247,0;4.4048,3.0799,0;.0553,6.0413,0;2.6522,7.5536,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.8619,4.7947,0;.8619,4.7932,0;2.88,.7001,0;3.0647,2.249,0;-.3694,4.2913,0;

Duplicates CHEMBL108933_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108933_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108933_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108933_p0_t0.sdf

Formula	C₂₆H₂₆FN₃OS
MW	447.57
InChIKey	JRQRQMINYXEZFS-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.3105
PSA	83.5
MR	133.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.10788
PM7_Total_Energy_ev	-5039.7315
PM7_Electronic_Energy_ev	-48008.75746
PM7_Dipole_Debye	3.60035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	408.2
PM7_COSMO_Volue_cubic_ang	547.98
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.355073127497744
OPENEYE_Name	(1~{Z},2~{S})-2-(benzhydrylcarbamoyl)-~{N}-[(2-fluorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)C(c2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4F)S
Canonical_SMILES	O=C([C@@H]1CCCN1/C(=N/Cc1ccccc1F)/S)NC(c1ccccc1)c1ccccc1
InChI	1/C26H26FN3OS/c27-22-15-8-7-14-21(22)18-28-26(32)30-17-9-16-23(30)25(31)29-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,23-24H,9,16-18H2,(H,28,32)(H,29,31)/f/h29,32H
InChI_3D	1S/C26H26FN3OS/c27-22-15-8-7-14-21(22)18-28-26(32)30-17-9-16-23(30)25(31)29-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,23-24H,9,16-18H2,(H,28,32)(H,29,31)/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,21,9,10,11,12,13,14,22,23,25,15,16,17,18,24,26,19,20,31,27,29,28,30,32/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s21;s21;s19s22;s17;s15s16;w20s25;s20s23s24;s19s26;d19;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s29;s32;/rC:5.19,-2.3089,0;6.5719,2.8264,0;4.19,-2.3108,0;5.6935,-1.4449,0;6.5737,1.8264,0;5.7078,3.3299,0;.486,7.2926,0;1.3483,7.799,0;3.6883,-1.4397,0;5.1918,-.5738,0;5.7027,1.3247,0;4.8368,2.8282,0;.4876,6.2926,0;2.2211,7.3003,0;4.1867,-.5668,0;4.8298,1.8231,0;1.3603,5.7939,0;2.2315,6.2953,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3619,4.7939,0;3.3133,.9497,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;3.0998,5.7991,0;-.3687,3.7913,0;5.4396,-2.7422,0;7.0052,3.0759,0;3.9402,-2.7439,0;6.1935,-1.4461,0;7.0068,1.5765,0;5.7091,3.8298,0;.0519,7.5407,0;1.3454,8.299,0;3.1883,-1.4406,0;5.4435,-.1418,0;5.7036,.8247,0;4.4048,3.0799,0;.0553,6.0413,0;2.6522,7.5536,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.8619,4.7947,0;.8619,4.7932,0;2.88,.7001,0;3.0647,2.249,0;-.3694,4.2913,0;
Duplicates	CHEMBL108933_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108933_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108933_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108933_p0_t0.sdf