CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180678_t0 (96478)

Formula C₈H₅N₂O₄

MW 193.14

InChIKey HTCPEWKHGGGJBI-YKDJIYBVNA-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 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP -0.2507

PSA 87.45

MR 46.2895

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.47569

PM7_Total_Energy_ev -2602.92626

PM7_Electronic_Energy_ev -13012.71603

PM7_Dipole_Debye 15.83411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.969

PM7_LUMO_Energy_ev 1.814

PM7_COSMO_Area_square_ang 205.64

PM7_COSMO_Volue_cubic_ang 210.97

PM7_Electron_Affinity_ev -1.814

PM7_Ionization_Energy_ev 4.969

PM7_Energy_Gap_ev 6.783

PM7_Global_Hardness_ev 3.3915

PM7_Global_Softness_ev 0.2948547840188707

PM7_Chemical_Potential_ev -1.5775

PM7_Electronigativity_ev 1.5775

PM7_Back_Donation_Energy_ev -0.847875

PM7_Electrophilicity_ev 0.36687398643667996

OPENEYE_Name 5-diazo-4-methoxy-6-oxo-cyclohexa-1,3-diene-1-carboxylate

SMILES C1=C(C(=O)C(=[N+]=[N-])C(=C1)OC)C(=O)[O-]

Canonical_SMILES N=[N]=C1C(=CC=C(C1=O)C(=O)O)OC

InChI 1/C8H6N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3H,1H3,(H,12,13)/p-1/fC8H5N2O4/q-1

InChI_3D 1S/C8H7N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3,9H,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/CRV:10.5/rA:19nCCCCCCCCN-N+O-OOOHHHHH/rB:s1;d1;d2;s4;s3s5;s3;;;d5d9;s7;d6;d7;s4s8;s1;s2;s8;s8;s8;/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;2.6025,2.4976,0;1.735,2.0001,0;-2.5995,1.4976,0;0,3.0104,0;-1.7379,3.0001,0;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;

Duplicates ChEBI180678_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t0.sdf

Formula	C₈H₅N₂O₄
MW	193.14
InChIKey	HTCPEWKHGGGJBI-YKDJIYBVNA-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	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	-0.2507
PSA	87.45
MR	46.2895
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.47569
PM7_Total_Energy_ev	-2602.92626
PM7_Electronic_Energy_ev	-13012.71603
PM7_Dipole_Debye	15.83411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.969
PM7_LUMO_Energy_ev	1.814
PM7_COSMO_Area_square_ang	205.64
PM7_COSMO_Volue_cubic_ang	210.97
PM7_Electron_Affinity_ev	-1.814
PM7_Ionization_Energy_ev	4.969
PM7_Energy_Gap_ev	6.783
PM7_Global_Hardness_ev	3.3915
PM7_Global_Softness_ev	0.2948547840188707
PM7_Chemical_Potential_ev	-1.5775
PM7_Electronigativity_ev	1.5775
PM7_Back_Donation_Energy_ev	-0.847875
PM7_Electrophilicity_ev	0.36687398643667996
OPENEYE_Name	5-diazo-4-methoxy-6-oxo-cyclohexa-1,3-diene-1-carboxylate
SMILES	C1=C(C(=O)C(=[N+]=[N-])C(=C1)OC)C(=O)[O-]
Canonical_SMILES	N=[N]=C1C(=CC=C(C1=O)C(=O)O)OC
InChI	1/C8H6N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3H,1H3,(H,12,13)/p-1/fC8H5N2O4/q-1
InChI_3D	1S/C8H7N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3,9H,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/CRV:10.5/rA:19nCCCCCCCCN-N+O-OOOHHHHH/rB:s1;d1;d2;s4;s3s5;s3;;;d5d9;s7;d6;d7;s4s8;s1;s2;s8;s8;s8;/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;2.6025,2.4976,0;1.735,2.0001,0;-2.5995,1.4976,0;0,3.0104,0;-1.7379,3.0001,0;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;
Duplicates	ChEBI180678_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180678_t0.sdf