CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111364_s0_p0 (12372)

Formula C₂₃H₂₁FN₄S

MW 404.51

InChIKey ABMZNHSRFJPKMD-PHTQFCMPNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 6.46

PSA 81.8

MR 118.496

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.75234

PM7_Total_Energy_ev -4494.22463

PM7_Electronic_Energy_ev -36982.71441

PM7_Dipole_Debye 2.34714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 413.73

PM7_COSMO_Volue_cubic_ang 491.18

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.6053989428643343

OPENEYE_Name 4-[5-(4-fluorophenyl)-2-methylsulfanyl-imidazol-3-ium-1-id-4-yl]-~{N}-[(1~{R})-1-phenylethyl]pyridin-2-amine

SMILES c1ccc(cc1)C(C)Nc2cc(ccn2)c3c([n-]c([nH+]3)SC)c4ccc(cc4)F

Canonical_SMILES CSc1[nH]c(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)N[C@@H](c1ccccc1)C

InChI 1/C23H20FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H-,25,26,27,28)/q-1/p+1/fC23H21FN4S/h26,28H/q

InChI_3D 1S/C23H22FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15,27-28H,1-2H3,(H,25,26)/t15-/m1/s1

AuxInfo 1/2/N:21,22,1,2,3,6,7,4,5,8,9,10,12,11,23,15,13,14,16,19,17,18,20,28,25,27,24,26,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/CRV:27-1/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN-NN+NFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;;s15s21;s17s20;s12d19;s18d20;s19s23;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s26;s27;/rC:6.149,3.3621,0;5.6489,2.4961,0;5.654,4.2311,0;3.2166,-1.7117,0;2.6776,-.0626,0;4.6437,2.4991,0;4.6488,4.2341,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.1386,3.3681,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;1.3886,3.3762,0;-.678,-4.2634,0;2.3886,3.3732,0;.5017,-2.5378,0;0,2.0104,0;-.811,-1.5855,0;2.3856,2.3732,0;5.3357,-.1065,0;-1.0863,-3.3505,0;6.649,3.3607,0;5.8982,2.0627,0;5.9059,4.663,0;3.1128,-2.2008,0;2.305,.2708,0;4.3937,2.0661,0;4.4014,4.6685,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.39,3.8732,0;-1.2864,-1.4304,0;2.8179,2.1219,0;

Duplicates CHEMBL111364_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111364_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111364_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111364_s0_p0.sdf

Formula	C₂₃H₂₁FN₄S
MW	404.51
InChIKey	ABMZNHSRFJPKMD-PHTQFCMPNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	6.46
PSA	81.8
MR	118.496
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.75234
PM7_Total_Energy_ev	-4494.22463
PM7_Electronic_Energy_ev	-36982.71441
PM7_Dipole_Debye	2.34714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	413.73
PM7_COSMO_Volue_cubic_ang	491.18
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.6053989428643343
OPENEYE_Name	4-[5-(4-fluorophenyl)-2-methylsulfanyl-imidazol-3-ium-1-id-4-yl]-~{N}-[(1~{R})-1-phenylethyl]pyridin-2-amine
SMILES	c1ccc(cc1)C(C)Nc2cc(ccn2)c3c([n-]c([nH+]3)SC)c4ccc(cc4)F
Canonical_SMILES	CSc1[nH]c(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)N[C@@H](c1ccccc1)C
InChI	1/C23H20FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H-,25,26,27,28)/q-1/p+1/fC23H21FN4S/h26,28H/q
InChI_3D	1S/C23H22FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15,27-28H,1-2H3,(H,25,26)/t15-/m1/s1
AuxInfo	1/2/N:21,22,1,2,3,6,7,4,5,8,9,10,12,11,23,15,13,14,16,19,17,18,20,28,25,27,24,26,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/CRV:27-1/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN-NN+NFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;;s15s21;s17s20;s12d19;s18d20;s19s23;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s26;s27;/rC:6.149,3.3621,0;5.6489,2.4961,0;5.654,4.2311,0;3.2166,-1.7117,0;2.6776,-.0626,0;4.6437,2.4991,0;4.6488,4.2341,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.1386,3.3681,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;1.3886,3.3762,0;-.678,-4.2634,0;2.3886,3.3732,0;.5017,-2.5378,0;0,2.0104,0;-.811,-1.5855,0;2.3856,2.3732,0;5.3357,-.1065,0;-1.0863,-3.3505,0;6.649,3.3607,0;5.8982,2.0627,0;5.9059,4.663,0;3.1128,-2.2008,0;2.305,.2708,0;4.3937,2.0661,0;4.4014,4.6685,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.39,3.8732,0;-1.2864,-1.4304,0;2.8179,2.1219,0;
Duplicates	CHEMBL111364_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111364_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111364_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111364_s0_p0.sdf