CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08757 (8387)

Formula C₁₁H₉ClN₂O₂

MW 236.66

InChIKey XQMRHWSGTVEDFG-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.2947

PSA 68.26

MR 60.0506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.90113

PM7_Total_Energy_ev -2700.82328

PM7_Electronic_Energy_ev -15612.64635

PM7_Dipole_Debye 4.83732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 246.2

PM7_COSMO_Volue_cubic_ang 258.5

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 3.350632054992764

OPENEYE_Name 5-(2-chlorophenyl)furan-2-carbohydrazide

SMILES c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl

Canonical_SMILES NNC(=O)c1ccc(o1)c1ccccc1Cl

InChI 1/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15/F:m/rA:25nCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;;s11s12;d11;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.7233,2.9158,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;3.7967,2.2099,0;3.5302,3.034,0;2.103,2.5724,0;

Duplicates DB08757

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08757.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08757.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08757.sdf

Formula	C₁₁H₉ClN₂O₂
MW	236.66
InChIKey	XQMRHWSGTVEDFG-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.2947
PSA	68.26
MR	60.0506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.90113
PM7_Total_Energy_ev	-2700.82328
PM7_Electronic_Energy_ev	-15612.64635
PM7_Dipole_Debye	4.83732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	246.2
PM7_COSMO_Volue_cubic_ang	258.5
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	3.350632054992764
OPENEYE_Name	5-(2-chlorophenyl)furan-2-carbohydrazide
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl
Canonical_SMILES	NNC(=O)c1ccc(o1)c1ccccc1Cl
InChI	1/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15/F:m/rA:25nCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;;s11s12;d11;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.7233,2.9158,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;3.7967,2.2099,0;3.5302,3.034,0;2.103,2.5724,0;
Duplicates	DB08757
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08757.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08757.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08757.sdf