CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14638 (11928)

Formula C₁₄H₁₁Cl₂NO₄

MW 328.15

InChIKey BDYYDXJSHYEDGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2653

PSA 59.75

MR 78.9145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.28203

PM7_Total_Energy_ev -3767.46198

PM7_Electronic_Energy_ev -23599.1257

PM7_Dipole_Debye 5.08023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 321.99

PM7_COSMO_Volue_cubic_ang 348

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.927762946373788

OPENEYE_Name [4-[(2,2-dichloroacetyl)-methyl-amino]phenyl] furan-2-carboxylate

SMILES c1cc(oc1)C(=O)Oc2ccc(cc2)N(C(=O)C(Cl)Cl)C

Canonical_SMILES O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl

InChI 1/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3

InChI_3D 1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3

AuxInfo 1/0/N:13,1,6,2,3,4,5,7,8,9,10,14,12,11,20,21,15,17,16,18,19/E:(4,5)(6,7)(15,16)/rA:32nCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;s12;s8s12s13;d11;d12;s7s10;s9s11;s14;s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;-.3065,.9518,0;5.3384,3.1636,0;3.4256,2.545,0;1.3133,.9518,0;2.2648,1.2595,0;6.4992,4.4491,0;7.0321,2.8011,0;7.4507,4.7568,0;6.2899,3.4713,0;3.007,.5893,0;5.757,5.1193,0;.5008,1.5426,0;2.4741,2.2373,0;7.143,5.7083,0;8.4022,5.0645,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;-.7821,1.1061,0;6.697,2.43,0;7.3672,3.1722,0;7.4032,2.466,0;7.6045,4.2811,0;

Duplicates DB14638

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14638.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14638.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14638.sdf

Formula	C₁₄H₁₁Cl₂NO₄
MW	328.15
InChIKey	BDYYDXJSHYEDGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2653
PSA	59.75
MR	78.9145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.28203
PM7_Total_Energy_ev	-3767.46198
PM7_Electronic_Energy_ev	-23599.1257
PM7_Dipole_Debye	5.08023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	321.99
PM7_COSMO_Volue_cubic_ang	348
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.927762946373788
OPENEYE_Name	[4-[(2,2-dichloroacetyl)-methyl-amino]phenyl] furan-2-carboxylate
SMILES	c1cc(oc1)C(=O)Oc2ccc(cc2)N(C(=O)C(Cl)Cl)C
Canonical_SMILES	O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl
InChI	1/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
InChI_3D	1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
AuxInfo	1/0/N:13,1,6,2,3,4,5,7,8,9,10,14,12,11,20,21,15,17,16,18,19/E:(4,5)(6,7)(15,16)/rA:32nCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;s12;s8s12s13;d11;d12;s7s10;s9s11;s14;s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;-.3065,.9518,0;5.3384,3.1636,0;3.4256,2.545,0;1.3133,.9518,0;2.2648,1.2595,0;6.4992,4.4491,0;7.0321,2.8011,0;7.4507,4.7568,0;6.2899,3.4713,0;3.007,.5893,0;5.757,5.1193,0;.5008,1.5426,0;2.4741,2.2373,0;7.143,5.7083,0;8.4022,5.0645,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;-.7821,1.1061,0;6.697,2.43,0;7.3672,3.1722,0;7.4032,2.466,0;7.6045,4.2811,0;
Duplicates	DB14638
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14638.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14638.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14638.sdf