CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11831 (9553)

Formula C₆H₃ClN₂O₄

MW 202.55

InChIKey VYZAHLCBVHPDDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

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 2.4

logP 3.2028

PSA 91.64

MR 49.096

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.34235

PM7_Total_Energy_ev -2591.4758

PM7_Electronic_Energy_ev -12195.77923

PM7_Dipole_Debye 3.92886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.197

PM7_LUMO_Energy_ev -2.33

PM7_COSMO_Area_square_ang 194.08

PM7_COSMO_Volue_cubic_ang 196.04

PM7_Electron_Affinity_ev 2.33

PM7_Ionization_Energy_ev 11.197

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -6.7635

PM7_Electronigativity_ev 6.7635

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 5.159008937633923

OPENEYE_Name 1-chloro-2,4-dinitro-benzene

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)Cl

Canonical_SMILES O=N(=O)c1ccc(c(c1)N(=O)=O)Cl

InChI 1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

InChI_3D 1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

AuxInfo 1/0/N:1,2,3,4,6,5,13,7,8,9,10,11,12/E:(10,11)(12,13)/CRV:8.5,9.5/rA:16nCCCCCCNNOOOOClHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;d7;d7;d8;d8;s6;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;

Duplicates DB11831

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11831.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11831.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11831.sdf

Formula	C₆H₃ClN₂O₄
MW	202.55
InChIKey	VYZAHLCBVHPDDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
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	2.4
logP	3.2028
PSA	91.64
MR	49.096
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.34235
PM7_Total_Energy_ev	-2591.4758
PM7_Electronic_Energy_ev	-12195.77923
PM7_Dipole_Debye	3.92886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.197
PM7_LUMO_Energy_ev	-2.33
PM7_COSMO_Area_square_ang	194.08
PM7_COSMO_Volue_cubic_ang	196.04
PM7_Electron_Affinity_ev	2.33
PM7_Ionization_Energy_ev	11.197
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-6.7635
PM7_Electronigativity_ev	6.7635
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	5.159008937633923
OPENEYE_Name	1-chloro-2,4-dinitro-benzene
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)Cl
Canonical_SMILES	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl
InChI	1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChI_3D	1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
AuxInfo	1/0/N:1,2,3,4,6,5,13,7,8,9,10,11,12/E:(10,11)(12,13)/CRV:8.5,9.5/rA:16nCCCCCCNNOOOOClHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;d7;d7;d8;d8;s6;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;
Duplicates	DB11831
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11831.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11831.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11831.sdf