CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48385_t1 (13964)

Formula C₈H₆NO₅

MW 196.14

InChIKey ZEHYRTJBFMZHCY-ZHGJYIPLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.6447

PSA 92.35

MR 49.1665

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.87857

PM7_Total_Energy_ev -2724.7715

PM7_Electronic_Energy_ev -13670.65443

PM7_Dipole_Debye 2.40139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.575

PM7_LUMO_Energy_ev 3.083

PM7_COSMO_Area_square_ang 206.5

PM7_COSMO_Volue_cubic_ang 209.86

PM7_Electron_Affinity_ev -3.083

PM7_Ionization_Energy_ev 4.575

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -0.746

PM7_Electronigativity_ev 0.746

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 0.07267119352311309

OPENEYE_Name 4-formyl-2-methoxy-6-nitro-phenolate

SMILES c1c(cc(c(c1N(=O)=O)[O-])OC)C=O

Canonical_SMILES O=Cc1cc(OC)c(c(c1)N(=O)=O)O

InChI 1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3/p-1/fC8H6NO5/h11h/q-1

InChI_3D 1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3

AuxInfo 1/1/N:8,1,2,7,3,4,5,6,9,11,13,10,12,14/E:(12,13)/F:m/E:m/CRV:9.5/rA:20nCCCCCCCCNOOOO-OHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s4;d9;d7;d9;s6;s5s8;s1;s2;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;

Duplicates ChEBI48385_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t1.sdf

Formula	C₈H₆NO₅
MW	196.14
InChIKey	ZEHYRTJBFMZHCY-ZHGJYIPLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.6447
PSA	92.35
MR	49.1665
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.87857
PM7_Total_Energy_ev	-2724.7715
PM7_Electronic_Energy_ev	-13670.65443
PM7_Dipole_Debye	2.40139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.575
PM7_LUMO_Energy_ev	3.083
PM7_COSMO_Area_square_ang	206.5
PM7_COSMO_Volue_cubic_ang	209.86
PM7_Electron_Affinity_ev	-3.083
PM7_Ionization_Energy_ev	4.575
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-0.746
PM7_Electronigativity_ev	0.746
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	0.07267119352311309
OPENEYE_Name	4-formyl-2-methoxy-6-nitro-phenolate
SMILES	c1c(cc(c(c1N(=O)=O)[O-])OC)C=O
Canonical_SMILES	O=Cc1cc(OC)c(c(c1)N(=O)=O)O
InChI	1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3/p-1/fC8H6NO5/h11h/q-1
InChI_3D	1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
AuxInfo	1/1/N:8,1,2,7,3,4,5,6,9,11,13,10,12,14/E:(12,13)/F:m/E:m/CRV:9.5/rA:20nCCCCCCCCNOOOO-OHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s4;d9;d7;d9;s6;s5s8;s1;s2;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;
Duplicates	ChEBI48385_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t1.sdf