CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07305_t1 (6721)

Formula C₁₁H₅ClNO₅

MW 266.62

InChIKey HDIHNBCCQWMVBW-MCFBWKOZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.7296

PSA 96.26

MR 64.9353

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.14103

PM7_Total_Energy_ev -3346.18149

PM7_Electronic_Energy_ev -18254.06458

PM7_Dipole_Debye 15.93863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.83

PM7_LUMO_Energy_ev 0.53

PM7_COSMO_Area_square_ang 257.49

PM7_COSMO_Volue_cubic_ang 269.7

PM7_Electron_Affinity_ev -0.53

PM7_Ionization_Energy_ev 5.83

PM7_Energy_Gap_ev 6.36

PM7_Global_Hardness_ev 3.18

PM7_Global_Softness_ev 0.31446540880503143

PM7_Chemical_Potential_ev -2.65

PM7_Electronigativity_ev 2.65

PM7_Back_Donation_Energy_ev -0.795

PM7_Electrophilicity_ev 1.1041666666666667

OPENEYE_Name 5-(2-chloro-4-nitro-phenyl)furan-2-carboxylate

SMILES c1cc(cc(c1c2ccc(o2)C(=O)[O-])Cl)N(=O)=O

Canonical_SMILES Clc1cc(ccc1c1ccc(o1)C(=O)O)N(=O)=O

InChI 1/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)/p-1/fC11H5ClNO5/q-1

InChI_3D 1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

AuxInfo 1/1/N:2,1,3,4,5,7,6,8,9,10,11,18,12,14,17,13,15,16/E:(14,15)(16,17)/F:m/E:m/CRV:13.5/rA:23nCCCCCCCCCCCNOOOOO-ClHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3s6;d4;s10;s7;d12;d11;d12;s9s10;s11;s8;s1;s2;s3;s4;s5;/rC:-1.4642,2.2442,0;-2.4154,2.5529,0;;1.0015,0,0;-2.9557,.904,0;-1.2577,1.2604,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-4.112,2.2006,0;-4.8578,1.5344,0;3.007,.5893,0;-4.316,3.1795,0;.5008,1.5426,0;2.4741,2.2373,0;-1.797,-.3933,0;-1.0922,2.5783,0;-2.5181,3.0422,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3291,.5715,0;

Duplicates DB07305_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t1.sdf

Formula	C₁₁H₅ClNO₅
MW	266.62
InChIKey	HDIHNBCCQWMVBW-MCFBWKOZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.7296
PSA	96.26
MR	64.9353
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.14103
PM7_Total_Energy_ev	-3346.18149
PM7_Electronic_Energy_ev	-18254.06458
PM7_Dipole_Debye	15.93863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.83
PM7_LUMO_Energy_ev	0.53
PM7_COSMO_Area_square_ang	257.49
PM7_COSMO_Volue_cubic_ang	269.7
PM7_Electron_Affinity_ev	-0.53
PM7_Ionization_Energy_ev	5.83
PM7_Energy_Gap_ev	6.36
PM7_Global_Hardness_ev	3.18
PM7_Global_Softness_ev	0.31446540880503143
PM7_Chemical_Potential_ev	-2.65
PM7_Electronigativity_ev	2.65
PM7_Back_Donation_Energy_ev	-0.795
PM7_Electrophilicity_ev	1.1041666666666667
OPENEYE_Name	5-(2-chloro-4-nitro-phenyl)furan-2-carboxylate
SMILES	c1cc(cc(c1c2ccc(o2)C(=O)[O-])Cl)N(=O)=O
Canonical_SMILES	Clc1cc(ccc1c1ccc(o1)C(=O)O)N(=O)=O
InChI	1/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)/p-1/fC11H5ClNO5/q-1
InChI_3D	1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
AuxInfo	1/1/N:2,1,3,4,5,7,6,8,9,10,11,18,12,14,17,13,15,16/E:(14,15)(16,17)/F:m/E:m/CRV:13.5/rA:23nCCCCCCCCCCCNOOOOO-ClHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3s6;d4;s10;s7;d12;d11;d12;s9s10;s11;s8;s1;s2;s3;s4;s5;/rC:-1.4642,2.2442,0;-2.4154,2.5529,0;;1.0015,0,0;-2.9557,.904,0;-1.2577,1.2604,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-4.112,2.2006,0;-4.8578,1.5344,0;3.007,.5893,0;-4.316,3.1795,0;.5008,1.5426,0;2.4741,2.2373,0;-1.797,-.3933,0;-1.0922,2.5783,0;-2.5181,3.0422,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3291,.5715,0;
Duplicates	DB07305_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t1.sdf