CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180678_t1 (96479)

Formula C₈H₉N₂O₄

MW 197.17

InChIKey FZRGYSQQBWOHLU-HPFCMZSUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.1579

PSA 104.81

MR 49.1224

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.36275

PM7_Total_Energy_ev -2658.62463

PM7_Electronic_Energy_ev -14357.44648

PM7_Dipole_Debye 11.98264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.955

PM7_LUMO_Energy_ev 3.028

PM7_COSMO_Area_square_ang 206.57

PM7_COSMO_Volue_cubic_ang 214.07

PM7_Electron_Affinity_ev -3.028

PM7_Ionization_Energy_ev 4.955

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -0.9635

PM7_Electronigativity_ev 0.9635

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 0.11628864461981711

OPENEYE_Name 3-hydrazino-2-hydroxy-4-methoxy-benzoate

SMILES c1cc(c(c(c1C(=O)[O-])O)NN)OC

Canonical_SMILES NNc1c(OC)ccc(c1O)C(=O)O

InChI 1/C8H10N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3,10-11H,9H2,1H3,(H,12,13)/p-1/fC8H9N2O4/q-1

InChI_3D 1S/C8H10N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3,10-11H,9H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,12,11,13,14/E:(12,13)/F:m/E:m/rA:23nCCCCCCCCNNOOO-OHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;;s5s9;d7;s6;s7;s4s8;s1;s2;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;1.7379,3.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.3057,3.2514,0;2.1717,3.2489,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI180678_t1;ChEBI184373_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t1.sdf

Formula	C₈H₉N₂O₄
MW	197.17
InChIKey	FZRGYSQQBWOHLU-HPFCMZSUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.1579
PSA	104.81
MR	49.1224
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.36275
PM7_Total_Energy_ev	-2658.62463
PM7_Electronic_Energy_ev	-14357.44648
PM7_Dipole_Debye	11.98264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.955
PM7_LUMO_Energy_ev	3.028
PM7_COSMO_Area_square_ang	206.57
PM7_COSMO_Volue_cubic_ang	214.07
PM7_Electron_Affinity_ev	-3.028
PM7_Ionization_Energy_ev	4.955
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-0.9635
PM7_Electronigativity_ev	0.9635
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	0.11628864461981711
OPENEYE_Name	3-hydrazino-2-hydroxy-4-methoxy-benzoate
SMILES	c1cc(c(c(c1C(=O)[O-])O)NN)OC
Canonical_SMILES	NNc1c(OC)ccc(c1O)C(=O)O
InChI	1/C8H10N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3,10-11H,9H2,1H3,(H,12,13)/p-1/fC8H9N2O4/q-1
InChI_3D	1S/C8H10N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3,10-11H,9H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,12,11,13,14/E:(12,13)/F:m/E:m/rA:23nCCCCCCCCNNOOO-OHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;;s5s9;d7;s6;s7;s4s8;s1;s2;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;1.7379,3.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.3057,3.2514,0;2.1717,3.2489,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI180678_t1;ChEBI184373_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t1.sdf