CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110594_t0 (11454)

Formula C₇H₇NO₃

MW 153.14

InChIKey AQDKZPFDOWHRDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 2.0234

PSA 69.89

MR 40.6725

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.70045

PM7_Total_Energy_ev -2023.52555

PM7_Electronic_Energy_ev -9646.96843

PM7_Dipole_Debye 4.33574

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 171.74

PM7_COSMO_Volue_cubic_ang 169.79

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.601

PM7_Electronigativity_ev 5.601

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 3.747157310081223

OPENEYE_Name 2-methyl-6-nitro-phenol

SMILES c1cc(c(c(c1)[N+](=O)[O-])O)C

Canonical_SMILES O[N](=O)c1cccc(c1O)C

InChI 1/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3

InChI_3D 1S/C7H8NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;s7;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.433,3.2604,0;

Duplicates CHEMBL110594_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110594_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110594_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110594_t0.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	AQDKZPFDOWHRDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	2.0234
PSA	69.89
MR	40.6725
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.70045
PM7_Total_Energy_ev	-2023.52555
PM7_Electronic_Energy_ev	-9646.96843
PM7_Dipole_Debye	4.33574
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	171.74
PM7_COSMO_Volue_cubic_ang	169.79
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.601
PM7_Electronigativity_ev	5.601
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	3.747157310081223
OPENEYE_Name	2-methyl-6-nitro-phenol
SMILES	c1cc(c(c(c1)[N+](=O)[O-])O)C
Canonical_SMILES	O[N](=O)c1cccc(c1O)C
InChI	1/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3
InChI_3D	1S/C7H8NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;s7;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.433,3.2604,0;
Duplicates	CHEMBL110594_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110594_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110594_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110594_t0.sdf