CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1098_t1 (258)

Formula C₁₀H₈NO₄

MW 206.18

InChIKey YPEQMJOJJUKUJZ-ZEJRYLCDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.9473

PSA 86.63

MR 54.5783

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.42921

PM7_Total_Energy_ev -2705.67207

PM7_Electronic_Energy_ev -14441.70823

PM7_Dipole_Debye 12.04145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.415

PM7_LUMO_Energy_ev 2.233

PM7_COSMO_Area_square_ang 221.46

PM7_COSMO_Volue_cubic_ang 227.6

PM7_Electron_Affinity_ev -2.233

PM7_Ionization_Energy_ev 5.415

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -1.591

PM7_Electronigativity_ev 1.591

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 0.3309729341004184

OPENEYE_Name (~{Z})-3-(2-formamidophenyl)-3-hydroxy-prop-2-enoate

SMILES c1ccc(c(c1)C(=CC(=O)[O-])O)NC=O

Canonical_SMILES O=CNc1ccccc1/C(=C/C(=O)O)/O

InChI 1/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-6,13H,(H,11,12)(H,14,15)/p-1/fC10H8NO4/h11H/q-1

InChI_3D 1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-6,13H,(H,11,12)(H,14,15)/b9-5-

AuxInfo 1/1/N:1,2,3,4,10,7,5,6,8,9,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:23nCCCCCCCCCCNOOOO-HHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;w8s9;s6s7;d7;s8;d9;s9;s1;s2;s3;s4;s7;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;3.467,1.995,0;2.5995,1.4976,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;3.47,2.995,0;4.3316,1.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.5981,.9976,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI1098_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t1.sdf

Formula	C₁₀H₈NO₄
MW	206.18
InChIKey	YPEQMJOJJUKUJZ-ZEJRYLCDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.9473
PSA	86.63
MR	54.5783
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.42921
PM7_Total_Energy_ev	-2705.67207
PM7_Electronic_Energy_ev	-14441.70823
PM7_Dipole_Debye	12.04145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.415
PM7_LUMO_Energy_ev	2.233
PM7_COSMO_Area_square_ang	221.46
PM7_COSMO_Volue_cubic_ang	227.6
PM7_Electron_Affinity_ev	-2.233
PM7_Ionization_Energy_ev	5.415
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-1.591
PM7_Electronigativity_ev	1.591
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	0.3309729341004184
OPENEYE_Name	(~{Z})-3-(2-formamidophenyl)-3-hydroxy-prop-2-enoate
SMILES	c1ccc(c(c1)C(=CC(=O)[O-])O)NC=O
Canonical_SMILES	O=CNc1ccccc1/C(=C/C(=O)O)/O
InChI	1/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-6,13H,(H,11,12)(H,14,15)/p-1/fC10H8NO4/h11H/q-1
InChI_3D	1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-6,13H,(H,11,12)(H,14,15)/b9-5-
AuxInfo	1/1/N:1,2,3,4,10,7,5,6,8,9,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:23nCCCCCCCCCCNOOOO-HHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;w8s9;s6s7;d7;s8;d9;s9;s1;s2;s3;s4;s7;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;3.467,1.995,0;2.5995,1.4976,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;3.47,2.995,0;4.3316,1.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.5981,.9976,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI1098_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t1.sdf