CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07331_t1 (6757)

Formula C₈H₆NO₄

MW 180.14

InChIKey YBADLXQNJCMBKR-JWRVTDQLNA-M

Entry_Date 2023-09-01

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 -114.39864

PM7_Total_Energy_ev -2430.26057

PM7_Electronic_Energy_ev -11602.40574

PM7_Dipole_Debye 10.869

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.117

PM7_LUMO_Energy_ev 1.572

PM7_COSMO_Area_square_ang 196.85

PM7_COSMO_Volue_cubic_ang 200.13

PM7_Electron_Affinity_ev -1.572

PM7_Ionization_Energy_ev 5.117

PM7_Energy_Gap_ev 6.689

PM7_Global_Hardness_ev 3.3445

PM7_Global_Softness_ev 0.2989983555090447

PM7_Chemical_Potential_ev -1.7725

PM7_Electronigativity_ev 1.7725

PM7_Back_Donation_Energy_ev -0.836125

PM7_Electrophilicity_ev 0.4696899760801316

OPENEYE_Name 2-(4-nitrophenyl)acetate

SMILES c1cc(ccc1CC(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)Cc1ccc(cc1)N(=O)=O

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

InChI_3D 1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)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:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/CRV:9.5/rA:19nCCCCCCCCNOOOO-HHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-2,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-2.5,0;.866,3.5104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;

Duplicates DB07331_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t1.sdf

Formula	C₈H₆NO₄
MW	180.14
InChIKey	YBADLXQNJCMBKR-JWRVTDQLNA-M
Entry_Date	2023-09-01
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	-114.39864
PM7_Total_Energy_ev	-2430.26057
PM7_Electronic_Energy_ev	-11602.40574
PM7_Dipole_Debye	10.869
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.117
PM7_LUMO_Energy_ev	1.572
PM7_COSMO_Area_square_ang	196.85
PM7_COSMO_Volue_cubic_ang	200.13
PM7_Electron_Affinity_ev	-1.572
PM7_Ionization_Energy_ev	5.117
PM7_Energy_Gap_ev	6.689
PM7_Global_Hardness_ev	3.3445
PM7_Global_Softness_ev	0.2989983555090447
PM7_Chemical_Potential_ev	-1.7725
PM7_Electronigativity_ev	1.7725
PM7_Back_Donation_Energy_ev	-0.836125
PM7_Electrophilicity_ev	0.4696899760801316
OPENEYE_Name	2-(4-nitrophenyl)acetate
SMILES	c1cc(ccc1CC(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)N(=O)=O
InChI	1/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)/p-1/fC8H6NO4/q-1
InChI_3D	1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)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:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/CRV:9.5/rA:19nCCCCCCCCNOOOO-HHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-2,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-2.5,0;.866,3.5104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;
Duplicates	DB07331_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t1.sdf