CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3620_t0 (1404)

Formula C₁₂H₆Cl₃NO₃

MW 318.54

InChIKey XQNAUQUKWRBODG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

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 3.6

logP 5.7619

PSA 58.89

MR 75.2295

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.21404

PM7_Total_Energy_ev -3424.0236

PM7_Electronic_Energy_ev -20298.77475

PM7_Dipole_Debye 5.05226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 286.64

PM7_COSMO_Volue_cubic_ang 316.41

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -5.894

PM7_Electronigativity_ev 5.894

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 3.9847712778160127

OPENEYE_Name 1,3,5-trichloro-2-(4-nitrophenoxy)benzene

SMILES c1cc(ccc1[N+](=O)[O-])Oc2c(cc(cc2Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N](=O)O)Cl

InChI 1/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

InChI_3D 1S/C12H7Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H,(H,17,18)

AuxInfo 1/0/N:1,2,3,4,5,6,10,7,8,11,12,9,17,18,19,13,14,15,16/E:(1,2)(3,4)(5,6)(10,11)(14,15)(17,18)/CRV:16.5/rA:25nCCCCCCCCCCCCN+O-OOClClClHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d5s6;s5d9;d6s9;s7;s13;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-1.7351,3.7552,0;-.8631,5.2655,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-3.4752,5.7514,0;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;

Duplicates ChEBI3620_t0;ChEBI3620_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3620_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3620_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3620_t0.sdf

Formula	C₁₂H₆Cl₃NO₃
MW	318.54
InChIKey	XQNAUQUKWRBODG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
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	3.6
logP	5.7619
PSA	58.89
MR	75.2295
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.21404
PM7_Total_Energy_ev	-3424.0236
PM7_Electronic_Energy_ev	-20298.77475
PM7_Dipole_Debye	5.05226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	286.64
PM7_COSMO_Volue_cubic_ang	316.41
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-5.894
PM7_Electronigativity_ev	5.894
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	3.9847712778160127
OPENEYE_Name	1,3,5-trichloro-2-(4-nitrophenoxy)benzene
SMILES	c1cc(ccc1[N+](=O)[O-])Oc2c(cc(cc2Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N](=O)O)Cl
InChI	1/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
InChI_3D	1S/C12H7Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H,(H,17,18)
AuxInfo	1/0/N:1,2,3,4,5,6,10,7,8,11,12,9,17,18,19,13,14,15,16/E:(1,2)(3,4)(5,6)(10,11)(14,15)(17,18)/CRV:16.5/rA:25nCCCCCCCCCCCCN+O-OOClClClHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d5s6;s5d9;d6s9;s7;s13;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-1.7351,3.7552,0;-.8631,5.2655,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-3.4752,5.7514,0;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;
Duplicates	ChEBI3620_t0;ChEBI3620_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3620_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3620_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3620_t0.sdf