CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27864_t0 (7879)

Formula C₆H₄Cl₂N₂O₂

MW 207.02

InChIKey BIXZHMJUSMUDOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.4796

PSA 75.68

MR 48.1079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.24294

PM7_Total_Energy_ev -2284.91883

PM7_Electronic_Energy_ev -10735.88614

PM7_Dipole_Debye 5.85733

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 195.81

PM7_COSMO_Volue_cubic_ang 197.97

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -5.5675

PM7_Electronigativity_ev 5.5675

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.8206651362011588

OPENEYE_Name 2,6-dichloro-4-nitro-aniline

SMILES c1c(cc(c(c1Cl)N)Cl)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc(Cl)c(c(c1)Cl)N

InChI 1/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

InChI_3D 1S/C6H5Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2,(H,11,12)

AuxInfo 1/0/N:1,2,4,5,6,3,11,12,7,8,9,10/E:(1,2)(4,5)(7,8)(11,12)/CRV:10.5/rA:16nCCCCCCNN+O-OClClHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s8;d8;s5;s6;s1;s2;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI27864_t0;ChEBI27864_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27864_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27864_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27864_t0.sdf

Formula	C₆H₄Cl₂N₂O₂
MW	207.02
InChIKey	BIXZHMJUSMUDOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.4796
PSA	75.68
MR	48.1079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.24294
PM7_Total_Energy_ev	-2284.91883
PM7_Electronic_Energy_ev	-10735.88614
PM7_Dipole_Debye	5.85733
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	195.81
PM7_COSMO_Volue_cubic_ang	197.97
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-5.5675
PM7_Electronigativity_ev	5.5675
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.8206651362011588
OPENEYE_Name	2,6-dichloro-4-nitro-aniline
SMILES	c1c(cc(c(c1Cl)N)Cl)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc(Cl)c(c(c1)Cl)N
InChI	1/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
InChI_3D	1S/C6H5Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2,(H,11,12)
AuxInfo	1/0/N:1,2,4,5,6,3,11,12,7,8,9,10/E:(1,2)(4,5)(7,8)(11,12)/CRV:10.5/rA:16nCCCCCCNN+O-OClClHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s8;d8;s5;s6;s1;s2;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI27864_t0;ChEBI27864_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27864_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27864_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27864_t0.sdf