CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189658_t0 (103836)

Formula C₁₈H₁₂Cl₂N₄O₄S

MW 451.28

InChIKey KFRKRECSIYXARE-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.6079

PSA 152.48

MR 113.675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.00603

PM7_Total_Energy_ev -5004.36919

PM7_Electronic_Energy_ev -37534.63095

PM7_Dipole_Debye 9.08478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 408.4

PM7_COSMO_Volue_cubic_ang 469.31

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 3.781766923948449

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

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)/Cc1ccccc1[N](=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)/f/h23,25H

InChI_3D 1S/C18H13Cl2N4O4S/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)(H,27,28)/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:1,2,4,5,3,6,7,18,8,9,10,12,13,16,14,11,17,15,28,29,19,20,21,22,26,24,23,25,27/E:(27,28)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCNNNN+O-OOOSClClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8s9;;;s16;s10s16;s14d15;w16;s15s20;s11;s22;d17;d22;s17;s8s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s21;s26;/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;2.9968,4.6822,0;

Duplicates ChEBI189658_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t0.sdf

Formula	C₁₈H₁₂Cl₂N₄O₄S
MW	451.28
InChIKey	KFRKRECSIYXARE-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.6079
PSA	152.48
MR	113.675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.00603
PM7_Total_Energy_ev	-5004.36919
PM7_Electronic_Energy_ev	-37534.63095
PM7_Dipole_Debye	9.08478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	408.4
PM7_COSMO_Volue_cubic_ang	469.31
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	3.781766923948449
OPENEYE_Name	(2~{E})-2-[[4-(3,4-dichlorophenyl)thiazol-2-yl]hydrazono]-3-(2-nitrophenyl)propanoic acid
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)/Cc1ccccc1[N](=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)/f/h23,25H
InChI_3D	1S/C18H13Cl2N4O4S/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)(H,27,28)/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:1,2,4,5,3,6,7,18,8,9,10,12,13,16,14,11,17,15,28,29,19,20,21,22,26,24,23,25,27/E:(27,28)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCNNNN+O-OOOSClClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8s9;;;s16;s10s16;s14d15;w16;s15s20;s11;s22;d17;d22;s17;s8s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s21;s26;/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;2.9968,4.6822,0;
Duplicates	ChEBI189658_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189658_t0.sdf