CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190554 (104498)

Formula C₁₁H₉ClN₂O₃S

MW 284.72

InChIKey XUQFNTTWSLRUJI-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.1595

PSA 99.58

MR 67.2674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.9258

PM7_Total_Energy_ev -3172.76538

PM7_Electronic_Energy_ev -18755.13619

PM7_Dipole_Debye 1.85277

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 280.77

PM7_COSMO_Volue_cubic_ang 297.9

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.445261598283722

OPENEYE_Name ~{N}'-(3-chloro-4-methyl-thiophene-2-carbonyl)furan-2-carbohydrazide

SMILES c1cc(oc1)C(=O)NNC(=O)c2c(c(cs2)C)Cl

Canonical_SMILES O=C(c1scc(c1Cl)C)NNC(=O)c1ccco1

InChI 1/C11H9ClN2O3S/c1-6-5-18-9(8(6)12)11(16)14-13-10(15)7-3-2-4-17-7/h2-5H,1H3,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C11H9ClN2O3S/c1-6-5-18-9(8(6)12)11(16)14-13-10(15)7-3-2-4-17-7/h2-5H,1H3,(H,13,15)(H,14,16)

AuxInfo 1/1/N:11,1,2,3,4,5,7,6,8,9,10,18,12,13,14,15,16,17/F:m/rA:27nCCCCCCCCCCCNNOOOSClHHHHHHHHH/rB:s1;d1;;d4;s5;d2;d6;s7;s8;s5;s9;s10s12;d9;d10;s3s7;s4s8;s6;s1;s2;s3;s4;s11;s11;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;5.8994,4.779,0;6.2083,3.8279,0;5.3964,3.2415,0;1.3133,.9518,0;4.5863,3.8306,0;2.2648,1.2595,0;3.6348,3.5229,0;7.1589,3.5175,0;2.4741,2.2373,0;3.4256,2.545,0;3.007,.5893,0;2.8926,4.193,0;.5008,1.5426,0;4.8991,4.7852,0;5.3948,2.2415,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;6.1946,5.1825,0;7.0036,3.0422,0;7.3141,3.9928,0;7.6342,3.3623,0;2.103,2.5724,0;3.7967,2.2099,0;

Duplicates ChEBI190554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190554.sdf

Formula	C₁₁H₉ClN₂O₃S
MW	284.72
InChIKey	XUQFNTTWSLRUJI-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.1595
PSA	99.58
MR	67.2674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.9258
PM7_Total_Energy_ev	-3172.76538
PM7_Electronic_Energy_ev	-18755.13619
PM7_Dipole_Debye	1.85277
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	280.77
PM7_COSMO_Volue_cubic_ang	297.9
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.445261598283722
OPENEYE_Name	~{N}'-(3-chloro-4-methyl-thiophene-2-carbonyl)furan-2-carbohydrazide
SMILES	c1cc(oc1)C(=O)NNC(=O)c2c(c(cs2)C)Cl
Canonical_SMILES	O=C(c1scc(c1Cl)C)NNC(=O)c1ccco1
InChI	1/C11H9ClN2O3S/c1-6-5-18-9(8(6)12)11(16)14-13-10(15)7-3-2-4-17-7/h2-5H,1H3,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C11H9ClN2O3S/c1-6-5-18-9(8(6)12)11(16)14-13-10(15)7-3-2-4-17-7/h2-5H,1H3,(H,13,15)(H,14,16)
AuxInfo	1/1/N:11,1,2,3,4,5,7,6,8,9,10,18,12,13,14,15,16,17/F:m/rA:27nCCCCCCCCCCCNNOOOSClHHHHHHHHH/rB:s1;d1;;d4;s5;d2;d6;s7;s8;s5;s9;s10s12;d9;d10;s3s7;s4s8;s6;s1;s2;s3;s4;s11;s11;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;5.8994,4.779,0;6.2083,3.8279,0;5.3964,3.2415,0;1.3133,.9518,0;4.5863,3.8306,0;2.2648,1.2595,0;3.6348,3.5229,0;7.1589,3.5175,0;2.4741,2.2373,0;3.4256,2.545,0;3.007,.5893,0;2.8926,4.193,0;.5008,1.5426,0;4.8991,4.7852,0;5.3948,2.2415,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;6.1946,5.1825,0;7.0036,3.0422,0;7.3141,3.9928,0;7.6342,3.3623,0;2.103,2.5724,0;3.7967,2.2099,0;
Duplicates	ChEBI190554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190554.sdf