CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107093_t0 (7535)

Formula C₆H₅IN₂O₂

MW 264.02

InChIKey VKQOHFHGWCXKOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

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 0.59

logP 2.7774

PSA 75.68

MR 50.8049

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.65766

PM7_Total_Energy_ev -1987.6412

PM7_Electronic_Energy_ev -9106.03726

PM7_Dipole_Debye 4.41022

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 190.56

PM7_COSMO_Volue_cubic_ang 192.58

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.7329966977985323

OPENEYE_Name 2-iodo-5-nitro-aniline

SMILES c1cc(c(cc1[N+](=O)[O-])N)I

Canonical_SMILES O[N](=O)c1ccc(c(c1)N)I

InChI 1/C6H5IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2

InChI_3D 1S/C6H6IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2,(H,10,11)

AuxInfo 1/0/N:1,2,3,5,6,4,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:16nCCCCCCNN+O-OIHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL107093_t0;CHEMBL107093_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107093_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107093_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107093_t0.sdf

Formula	C₆H₅IN₂O₂
MW	264.02
InChIKey	VKQOHFHGWCXKOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
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	0.59
logP	2.7774
PSA	75.68
MR	50.8049
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.65766
PM7_Total_Energy_ev	-1987.6412
PM7_Electronic_Energy_ev	-9106.03726
PM7_Dipole_Debye	4.41022
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	190.56
PM7_COSMO_Volue_cubic_ang	192.58
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.7329966977985323
OPENEYE_Name	2-iodo-5-nitro-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)I
Canonical_SMILES	O[N](=O)c1ccc(c(c1)N)I
InChI	1/C6H5IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
InChI_3D	1S/C6H6IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2,(H,10,11)
AuxInfo	1/0/N:1,2,3,5,6,4,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:16nCCCCCCNN+O-OIHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL107093_t0;CHEMBL107093_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107093_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107093_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107093_t0.sdf