CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07305_t0 (6720)

Formula C₁₁H₆ClNO₅

MW 267.63

InChIKey HDIHNBCCQWMVBW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 3.621

PSA 100.1

MR 63.3548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.14938

PM7_Total_Energy_ev -3357.63106

PM7_Electronic_Energy_ev -18707.02302

PM7_Dipole_Debye 4.71442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev -2.103

PM7_COSMO_Area_square_ang 257.35

PM7_COSMO_Volue_cubic_ang 271.07

PM7_Electron_Affinity_ev 2.103

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -6.111

PM7_Electronigativity_ev 6.111

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 4.658722679640719

OPENEYE_Name 5-(2-chloro-4-nitro-phenyl)furan-2-carboxylic acid

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)/f/h14H

InChI_3D 1S/C11H7ClNO5/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)(H,16,17)

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:2,1,3,4,5,7,6,8,9,10,11,18,12,17,14,13,15,16/E:(16,17)/CRV:13.5/rA:24nCCCCCCCCCCCN+O-OOOOClHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3s6;d4;s10;s7;s12;d11;d12;s9s10;s11;s8;s1;s2;s3;s4;s5;s17;/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;2.9498,2.3912,0;

Duplicates DB07305_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t0.sdf

Formula	C₁₁H₆ClNO₅
MW	267.63
InChIKey	HDIHNBCCQWMVBW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	3.621
PSA	100.1
MR	63.3548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.14938
PM7_Total_Energy_ev	-3357.63106
PM7_Electronic_Energy_ev	-18707.02302
PM7_Dipole_Debye	4.71442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	-2.103
PM7_COSMO_Area_square_ang	257.35
PM7_COSMO_Volue_cubic_ang	271.07
PM7_Electron_Affinity_ev	2.103
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-6.111
PM7_Electronigativity_ev	6.111
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	4.658722679640719
OPENEYE_Name	5-(2-chloro-4-nitro-phenyl)furan-2-carboxylic acid
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)/f/h14H
InChI_3D	1S/C11H7ClNO5/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)(H,16,17)
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:2,1,3,4,5,7,6,8,9,10,11,18,12,17,14,13,15,16/E:(16,17)/CRV:13.5/rA:24nCCCCCCCCCCCN+O-OOOOClHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3s6;d4;s10;s7;s12;d11;d12;s9s10;s11;s8;s1;s2;s3;s4;s5;s17;/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;2.9498,2.3912,0;
Duplicates	DB07305_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07305_t0.sdf