CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7590_t0 (3396)

Formula C₁₂H₇Cl₂NO₃

MW 284.1

InChIKey XITQUSLLOSKDTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 5.1085

PSA 58.89

MR 70.2195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.16072

PM7_Total_Energy_ev -3170.55676

PM7_Electronic_Energy_ev -18276.22874

PM7_Dipole_Debye 3.78218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -1.536

PM7_COSMO_Area_square_ang 272.6

PM7_COSMO_Volue_cubic_ang 292.7

PM7_Electron_Affinity_ev 1.536

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -5.7765

PM7_Electronigativity_ev 5.7765

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 3.934436062964273

OPENEYE_Name 2,4-dichloro-1-(4-nitrophenoxy)benzene

SMILES c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N](=O)O

InChI 1/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

InChI_3D 1S/C12H8Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,(H,16,17)

AuxInfo 1/0/N:6,1,2,3,4,5,7,11,8,9,12,10,17,18,13,14,15,16/E:(2,3)(4,5)(16,17)/CRV:15.5/rA:25nCCCCCCCCCCCCN+O-OOClClHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;s8;s13;d13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-3.4752,5.7514,0;.0015,5.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;

Duplicates ChEBI7590_t0;ChEBI7590_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7590_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7590_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7590_t0.sdf

Formula	C₁₂H₇Cl₂NO₃
MW	284.1
InChIKey	XITQUSLLOSKDTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	5.1085
PSA	58.89
MR	70.2195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.16072
PM7_Total_Energy_ev	-3170.55676
PM7_Electronic_Energy_ev	-18276.22874
PM7_Dipole_Debye	3.78218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-1.536
PM7_COSMO_Area_square_ang	272.6
PM7_COSMO_Volue_cubic_ang	292.7
PM7_Electron_Affinity_ev	1.536
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-5.7765
PM7_Electronigativity_ev	5.7765
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	3.934436062964273
OPENEYE_Name	2,4-dichloro-1-(4-nitrophenoxy)benzene
SMILES	c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N](=O)O
InChI	1/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChI_3D	1S/C12H8Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,(H,16,17)
AuxInfo	1/0/N:6,1,2,3,4,5,7,11,8,9,12,10,17,18,13,14,15,16/E:(2,3)(4,5)(16,17)/CRV:15.5/rA:25nCCCCCCCCCCCCN+O-OOClClHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;s8;s13;d13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-3.4752,5.7514,0;.0015,5.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;
Duplicates	ChEBI7590_t0;ChEBI7590_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7590_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7590_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7590_t0.sdf