CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07818_t0 (7309)

Formula C₉H₇Cl₂NO₂

MW 232.07

InChIKey LHTLDFWBUPYUDR-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.9029

PSA 49.33

MR 55.0912

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.09701

PM7_Total_Energy_ev -2508.79675

PM7_Electronic_Energy_ev -12667.87794

PM7_Dipole_Debye 3.4147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 236.91

PM7_COSMO_Volue_cubic_ang 241.53

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 3.5127713537949083

OPENEYE_Name (~{E})-3-(2,4-dichlorophenyl)prop-2-enehydroxamic acid

SMILES c1cc(cc(c1C=CC(=O)NO)Cl)Cl

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1Cl)Cl

InChI 1/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/f/h12H

InChI_3D 1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+

AuxInfo 1/1/N:1,7,2,8,3,4,5,6,9,13,14,10,11,12/F:m/rA:21nCCCCCCCCCNOOClClHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;d9;s10;s5;s6;s1;s2;s3;s7;s8;s10;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-4.3316,1.4925,0;-3.47,2.995,0;-5.1991,1.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-4.3301,.9925,0;-5.6314,1.7386,0;

Duplicates DB07818_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t0.sdf

Formula	C₉H₇Cl₂NO₂
MW	232.07
InChIKey	LHTLDFWBUPYUDR-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.9029
PSA	49.33
MR	55.0912
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.09701
PM7_Total_Energy_ev	-2508.79675
PM7_Electronic_Energy_ev	-12667.87794
PM7_Dipole_Debye	3.4147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	236.91
PM7_COSMO_Volue_cubic_ang	241.53
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	3.5127713537949083
OPENEYE_Name	(~{E})-3-(2,4-dichlorophenyl)prop-2-enehydroxamic acid
SMILES	c1cc(cc(c1C=CC(=O)NO)Cl)Cl
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1Cl)Cl
InChI	1/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/f/h12H
InChI_3D	1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
AuxInfo	1/1/N:1,7,2,8,3,4,5,6,9,13,14,10,11,12/F:m/rA:21nCCCCCCCCCNOOClClHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;d9;s10;s5;s6;s1;s2;s3;s7;s8;s10;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-4.3316,1.4925,0;-3.47,2.995,0;-5.1991,1.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-4.3301,.9925,0;-5.6314,1.7386,0;
Duplicates	DB07818_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t0.sdf