CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27483_p0_t0 (7631)

Formula C₉H₉NO₅

MW 211.17

InChIKey YQDKULBMDMPFLH-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.42

logP -0.1445

PSA 103.7

MR 52.7753

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.98395

PM7_Total_Energy_ev -2889.08111

PM7_Electronic_Energy_ev -15328.88022

PM7_Dipole_Debye 4.94798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 226.44

PM7_COSMO_Volue_cubic_ang 232.37

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.5004217289719626

OPENEYE_Name (2~{S},4~{E})-4-(2-oxoethylidene)-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid

SMILES C1=C(NC(CC1=CC=O)C(=O)O)C(=O)O

Canonical_SMILES O=C/C=C/1C[C@H](NC(=C1)C(=O)O)C(=O)O

InChI 1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1

AuxInfo 1/1/N:4,5,1,8,3,2,9,6,7,10,11,12,14,13,15/E:(12,13)(14,15)/F:4,5,1,8,3,2,9,6,7,10,11,14,12,15,13/rA:24cCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;w3;s4;s2;;s3;s7s8;s2s9;d5;d6;d7;s6;s7;s1;s4;s5;s8;s8;s9;s10;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7321,-1,0;-1.7379,3.0001,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;

Duplicates ChEBI27483_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t0.sdf

Formula	C₉H₉NO₅
MW	211.17
InChIKey	YQDKULBMDMPFLH-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.42
logP	-0.1445
PSA	103.7
MR	52.7753
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.98395
PM7_Total_Energy_ev	-2889.08111
PM7_Electronic_Energy_ev	-15328.88022
PM7_Dipole_Debye	4.94798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	226.44
PM7_COSMO_Volue_cubic_ang	232.37
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.5004217289719626
OPENEYE_Name	(2~{S},4~{E})-4-(2-oxoethylidene)-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid
SMILES	C1=C(NC(CC1=CC=O)C(=O)O)C(=O)O
Canonical_SMILES	O=C/C=C/1C[C@H](NC(=C1)C(=O)O)C(=O)O
InChI	1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1
AuxInfo	1/1/N:4,5,1,8,3,2,9,6,7,10,11,12,14,13,15/E:(12,13)(14,15)/F:4,5,1,8,3,2,9,6,7,10,11,14,12,15,13/rA:24cCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;w3;s4;s2;;s3;s7s8;s2s9;d5;d6;d7;s6;s7;s1;s4;s5;s8;s8;s9;s10;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7321,-1,0;-1.7379,3.0001,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;
Duplicates	ChEBI27483_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t0.sdf