CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188571_p0 (2530555)

Formula C₁₈H₁₅FN₄O₂S

MW 370.4

InChIKey VJVRMSFKROAIFL-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.0752

PSA 111.65

MR 105.433

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.8231

PM7_Total_Energy_ev -4390.62665

PM7_Electronic_Energy_ev -31220.7835

PM7_Dipole_Debye 3.25492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 360.2

PM7_COSMO_Volue_cubic_ang 403.04

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.2777542199657126

OPENEYE_Name (2~{E},5~{Z})-2-[(4-fluorophenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one

SMILES c1cc(ccc1CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2)F

Canonical_SMILES Fc1ccc(cc1)C/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2cc[nH]3)/S1

InChI 1/C18H15FN4O2S/c19-11-3-1-10(2-4-11)9-22-18-23-17(25)15(26-18)13-6-8-21-16(24)14-12(13)5-7-20-14/h1-5,7,20H,6,8-9H2,(H,21,24)(H,22,23,25)/f/h21,23H

InChI_3D 1S/C18H15FN4O2S/c19-11-3-1-10(2-4-11)9-22-18-23-17(25)15(26-18)13-6-8-21-16(24)14-12(13)5-7-20-14/h1-5,7,20H,6,8-9H2,(H,21,24)(H,22,23,25)/b15-13-

AuxInfo 1/1/N:1,2,3,4,5,16,6,17,18,8,9,7,11,10,13,12,14,15,25,20,21,19,22,23,24,26/E:(1,2)(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s10;w11;s13;;s11;s16;s8;w15s18;s6s10;s12s17;s14s15;d12;d14;s9;s13s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:5.3003,2.5415,0;5.8554,4.1853,0;6.2527,2.2199,0;6.8078,3.8637,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;7.0113,2.8794,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;4.1591,3.8425,0;3.2116,4.1625,0;3.15,-.8066,0;.434,-.9043,0;1.4834,3.7205,0;1.6395,-2.0957,0;-.0241,2.7667,0;7.9587,2.5594,0;2.5534,2.5017,0;4.9245,2.2118,0;5.7564,4.6754,0;6.3496,1.7294,0;7.1822,4.1951,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;4.3191,4.3162,0;3.9991,3.3688,0;3.3021,-1.2829,0;.1231,-1.2959,0;1.2853,4.1796,0;

Duplicates CHEMBL5188571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188571_p0.sdf

Formula	C₁₈H₁₅FN₄O₂S
MW	370.4
InChIKey	VJVRMSFKROAIFL-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.0752
PSA	111.65
MR	105.433
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.8231
PM7_Total_Energy_ev	-4390.62665
PM7_Electronic_Energy_ev	-31220.7835
PM7_Dipole_Debye	3.25492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	360.2
PM7_COSMO_Volue_cubic_ang	403.04
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.2777542199657126
OPENEYE_Name	(2~{E},5~{Z})-2-[(4-fluorophenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one
SMILES	c1cc(ccc1CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2)F
Canonical_SMILES	Fc1ccc(cc1)C/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2cc[nH]3)/S1
InChI	1/C18H15FN4O2S/c19-11-3-1-10(2-4-11)9-22-18-23-17(25)15(26-18)13-6-8-21-16(24)14-12(13)5-7-20-14/h1-5,7,20H,6,8-9H2,(H,21,24)(H,22,23,25)/f/h21,23H
InChI_3D	1S/C18H15FN4O2S/c19-11-3-1-10(2-4-11)9-22-18-23-17(25)15(26-18)13-6-8-21-16(24)14-12(13)5-7-20-14/h1-5,7,20H,6,8-9H2,(H,21,24)(H,22,23,25)/b15-13-
AuxInfo	1/1/N:1,2,3,4,5,16,6,17,18,8,9,7,11,10,13,12,14,15,25,20,21,19,22,23,24,26/E:(1,2)(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s10;w11;s13;;s11;s16;s8;w15s18;s6s10;s12s17;s14s15;d12;d14;s9;s13s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:5.3003,2.5415,0;5.8554,4.1853,0;6.2527,2.2199,0;6.8078,3.8637,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;5.1065,3.5226,0;7.0113,2.8794,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;4.1591,3.8425,0;3.2116,4.1625,0;3.15,-.8066,0;.434,-.9043,0;1.4834,3.7205,0;1.6395,-2.0957,0;-.0241,2.7667,0;7.9587,2.5594,0;2.5534,2.5017,0;4.9245,2.2118,0;5.7564,4.6754,0;6.3496,1.7294,0;7.1822,4.1951,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;4.3191,4.3162,0;3.9991,3.3688,0;3.3021,-1.2829,0;.1231,-1.2959,0;1.2853,4.1796,0;
Duplicates	CHEMBL5188571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188571_p0.sdf