CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187870_t1 (102267)

Formula C₈H₆NO₄

MW 180.14

InChIKey WMUZDBZPDLHUMW-JWRVTDQLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.7451

PSA 83.12

MR 46.8088

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.5476

PM7_Total_Energy_ev -2429.89675

PM7_Electronic_Energy_ev -12074.96823

PM7_Dipole_Debye 12.24889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.898

PM7_LUMO_Energy_ev 2.143

PM7_COSMO_Area_square_ang 191.77

PM7_COSMO_Volue_cubic_ang 199.89

PM7_Electron_Affinity_ev -2.143

PM7_Ionization_Energy_ev 4.898

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -1.3775

PM7_Electronigativity_ev 1.3775

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 0.26949385740661835

OPENEYE_Name 2-(2-nitrophenyl)acetate

SMILES c1ccc(c(c1)CC(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)Cc1ccccc1N(=O)=O

InChI 1/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)/p-1/fC8H6NO4/q-1

InChI_3D 1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,11,13,10,12/E:(10,11)(12,13)/F:m/E:m/CRV:9.5/rA:19nCCCCCCCCNOOOO-HHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d9;d7;d9;s7;s1;s2;s3;s4;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;3.467,1.995,0;.866,3.5104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates ChEBI187870_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t1.sdf

Formula	C₈H₆NO₄
MW	180.14
InChIKey	WMUZDBZPDLHUMW-JWRVTDQLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.7451
PSA	83.12
MR	46.8088
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.5476
PM7_Total_Energy_ev	-2429.89675
PM7_Electronic_Energy_ev	-12074.96823
PM7_Dipole_Debye	12.24889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.898
PM7_LUMO_Energy_ev	2.143
PM7_COSMO_Area_square_ang	191.77
PM7_COSMO_Volue_cubic_ang	199.89
PM7_Electron_Affinity_ev	-2.143
PM7_Ionization_Energy_ev	4.898
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-1.3775
PM7_Electronigativity_ev	1.3775
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	0.26949385740661835
OPENEYE_Name	2-(2-nitrophenyl)acetate
SMILES	c1ccc(c(c1)CC(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)Cc1ccccc1N(=O)=O
InChI	1/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)/p-1/fC8H6NO4/q-1
InChI_3D	1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,11,13,10,12/E:(10,11)(12,13)/F:m/E:m/CRV:9.5/rA:19nCCCCCCCCNOOOO-HHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d9;d7;d9;s7;s1;s2;s3;s4;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;3.467,1.995,0;.866,3.5104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	ChEBI187870_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t1.sdf