CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189658_t1 (103837)

Formula C₁₈H₁₁Cl₂N₄O₄S

MW 450.28

InChIKey KFRKRECSIYXARE-XGXFQVBLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 5.7165

PSA 148.64

MR 115.256

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.84684

PM7_Total_Energy_ev -4992.98795

PM7_Electronic_Energy_ev -37161.59307

PM7_Dipole_Debye 13.71601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.548

PM7_LUMO_Energy_ev 0.992

PM7_COSMO_Area_square_ang 405.05

PM7_COSMO_Volue_cubic_ang 464.59

PM7_Electron_Affinity_ev -0.992

PM7_Ionization_Energy_ev 5.548

PM7_Energy_Gap_ev 6.54

PM7_Global_Hardness_ev 3.27

PM7_Global_Softness_ev 0.3058103975535168

PM7_Chemical_Potential_ev -2.278

PM7_Electronigativity_ev 2.278

PM7_Back_Donation_Energy_ev -0.8175

PM7_Electrophilicity_ev 0.793468501529052

OPENEYE_Name (2~{E})-2-[[4-(3,4-dichlorophenyl)thiazol-2-yl]hydrazono]-3-(2-nitrophenyl)propanoate

SMILES c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)/C(=N/Nc1scc(n1)c1ccc(c(c1)Cl)Cl)/Cc1ccccc1N(=O)=O

InChI 1/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/p-1/fC18H11Cl2N4O4S/h23H/q-1

InChI_3D 1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+

AuxInfo 1/1/N:1,2,4,5,3,6,7,18,8,9,10,12,13,16,14,11,17,15,28,29,19,20,21,22,24,26,23,25,27/E:(25,26)(27,28)/F:m/E:m/CRV:24.5/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOOO-SClClHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8s9;;;s16;s10s16;s14d15;w16;s15s20;s11;d22;d17;d22;s17;s8s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s21;/rC:5.4388,-.4475,0;6.3921,-.1453,0;-.1846,-1.7229,0;4.6966,.2227,0;6.6053,.8371,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;4.9098,1.205,0;5.8652,1.5172,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.4252,2.5453,0;3.6345,3.5232,0;4.1675,1.8752,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.0773,2.4945,0;7.0297,2.7994,0;4.5859,3.8309,0;5.337,3.1668,0;2.8922,4.1933,0;.5007,1.5426,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;5.3328,-.9361,0;6.7617,-.482,0;.3126,-1.7751,0;4.2206,.0696,0;7.0819,.9881,0;-.5659,-2.9902,0;-1.7906,-.2459,0;-.7821,1.1062,0;3.8324,1.504,0;4.5026,2.2463,0;2.6357,.9246,0;

Duplicates ChEBI189658_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t1.sdf

Formula	C₁₈H₁₁Cl₂N₄O₄S
MW	450.28
InChIKey	KFRKRECSIYXARE-XGXFQVBLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	5.7165
PSA	148.64
MR	115.256
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.84684
PM7_Total_Energy_ev	-4992.98795
PM7_Electronic_Energy_ev	-37161.59307
PM7_Dipole_Debye	13.71601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.548
PM7_LUMO_Energy_ev	0.992
PM7_COSMO_Area_square_ang	405.05
PM7_COSMO_Volue_cubic_ang	464.59
PM7_Electron_Affinity_ev	-0.992
PM7_Ionization_Energy_ev	5.548
PM7_Energy_Gap_ev	6.54
PM7_Global_Hardness_ev	3.27
PM7_Global_Softness_ev	0.3058103975535168
PM7_Chemical_Potential_ev	-2.278
PM7_Electronigativity_ev	2.278
PM7_Back_Donation_Energy_ev	-0.8175
PM7_Electrophilicity_ev	0.793468501529052
OPENEYE_Name	(2~{E})-2-[[4-(3,4-dichlorophenyl)thiazol-2-yl]hydrazono]-3-(2-nitrophenyl)propanoate
SMILES	c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)/C(=N/Nc1scc(n1)c1ccc(c(c1)Cl)Cl)/Cc1ccccc1N(=O)=O
InChI	1/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/p-1/fC18H11Cl2N4O4S/h23H/q-1
InChI_3D	1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
AuxInfo	1/1/N:1,2,4,5,3,6,7,18,8,9,10,12,13,16,14,11,17,15,28,29,19,20,21,22,24,26,23,25,27/E:(25,26)(27,28)/F:m/E:m/CRV:24.5/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOOO-SClClHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8s9;;;s16;s10s16;s14d15;w16;s15s20;s11;d22;d17;d22;s17;s8s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s21;/rC:5.4388,-.4475,0;6.3921,-.1453,0;-.1846,-1.7229,0;4.6966,.2227,0;6.6053,.8371,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;4.9098,1.205,0;5.8652,1.5172,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.4252,2.5453,0;3.6345,3.5232,0;4.1675,1.8752,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.0773,2.4945,0;7.0297,2.7994,0;4.5859,3.8309,0;5.337,3.1668,0;2.8922,4.1933,0;.5007,1.5426,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;5.3328,-.9361,0;6.7617,-.482,0;.3126,-1.7751,0;4.2206,.0696,0;7.0819,.9881,0;-.5659,-2.9902,0;-1.7906,-.2459,0;-.7821,1.1062,0;3.8324,1.504,0;4.5026,2.2463,0;2.6357,.9246,0;
Duplicates	ChEBI189658_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t1.sdf