CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27981_t0 (7959)

Formula C₉H₆N₂O₈

MW 270.16

InChIKey AIXYOVZVCBPJAR-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.33

logP 1.234

PSA 173.92

MR 59.4998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.98114

PM7_Total_Energy_ev -3914.78518

PM7_Electronic_Energy_ev -22076.7872

PM7_Dipole_Debye 4.97681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.686

PM7_LUMO_Energy_ev -2.303

PM7_COSMO_Area_square_ang 256.51

PM7_COSMO_Volue_cubic_ang 268.98

PM7_Electron_Affinity_ev 2.303

PM7_Ionization_Energy_ev 10.686

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -6.4945

PM7_Electronigativity_ev 6.4945

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 5.0314362698318025

OPENEYE_Name 3-(4-hydroxy-3,5-dinitro-phenyl)-2-oxo-propanoic acid

SMILES c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)Cc1cc([N](=O)O)c(c(c1)[N](=O)O)O

InChI 1/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H8N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)(H,16,17)(H,18,19)

AuxInfo 1/1/N:1,2,9,3,4,5,7,6,8,10,11,14,18,15,19,12,16,13,17/E:(1,2)(5,6)(10,11)(14,15)(16,17,18,19)/F:1,2,9,3,4,5,7,6,8,10,11,14,18,19,15,12,16,13,17/E:(1,2)(5,6)(10,11)(16,17,18,19)/CRV:10.5,11.5/rA:25nCCCCCCCCCN+N+O-O-OOOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;s3s7;s4;s5;s10;s11;d7;d8;d10;d11;s6;s8;s1;s2;s9;s9;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;.866,-2.5,0;-1.7321,-2,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;-1.299,-3.75,0;

Duplicates ChEBI27981_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27981_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27981_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27981_t0.sdf

Formula	C₉H₆N₂O₈
MW	270.16
InChIKey	AIXYOVZVCBPJAR-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.33
logP	1.234
PSA	173.92
MR	59.4998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.98114
PM7_Total_Energy_ev	-3914.78518
PM7_Electronic_Energy_ev	-22076.7872
PM7_Dipole_Debye	4.97681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.686
PM7_LUMO_Energy_ev	-2.303
PM7_COSMO_Area_square_ang	256.51
PM7_COSMO_Volue_cubic_ang	268.98
PM7_Electron_Affinity_ev	2.303
PM7_Ionization_Energy_ev	10.686
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-6.4945
PM7_Electronigativity_ev	6.4945
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	5.0314362698318025
OPENEYE_Name	3-(4-hydroxy-3,5-dinitro-phenyl)-2-oxo-propanoic acid
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Cc1cc([N](=O)O)c(c(c1)[N](=O)O)O
InChI	1/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H8N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)(H,16,17)(H,18,19)
AuxInfo	1/1/N:1,2,9,3,4,5,7,6,8,10,11,14,18,15,19,12,16,13,17/E:(1,2)(5,6)(10,11)(14,15)(16,17,18,19)/F:1,2,9,3,4,5,7,6,8,10,11,14,18,19,15,12,16,13,17/E:(1,2)(5,6)(10,11)(16,17,18,19)/CRV:10.5,11.5/rA:25nCCCCCCCCCN+N+O-O-OOOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;s3s7;s4;s5;s10;s11;d7;d8;d10;d11;s6;s8;s1;s2;s9;s9;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;.866,-2.5,0;-1.7321,-2,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;-1.299,-3.75,0;
Duplicates	ChEBI27981_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27981_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27981_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27981_t0.sdf