CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4794_s0_p0_t0 (1967)

Formula C₁₀H₁₃NO₄

MW 211.22

InChIKey GBJQPSBGSKNYHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 0.2084

PSA 89.62

MR 52.5142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.41544

PM7_Total_Energy_ev -2770.2509

PM7_Electronic_Energy_ev -16855.03313

PM7_Dipole_Debye 6.06561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 220.25

PM7_COSMO_Volue_cubic_ang 251.16

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 2.4048460063897763

OPENEYE_Name (2~{R})-2-[(3~{E},4~{R})-3-(aminomethylene)-4-hydroxy-2-oxo-tetrahydropyran-4-yl]but-3-enal

SMILES C1(=CN)C(=O)OCCC1(C(C=C)C=O)O

Canonical_SMILES C=C[C@H]([C@]1(O)CCOC(=O)/C/1=C/N)C=O

InChI 1/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2

InChI_3D 1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5-/t7-,10+/m0/s1

AuxInfo 1/0/N:3,5,7,8,4,6,10,1,2,9,11,13,12,15,14/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;;w1;d3;;;s7;s1s7;s5s6s9;s4;d2;d6;s2s8;s9;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s11;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.7506,-1.9356,0;-2.3818,-.3797,0;1.7656,-2.1083,0;.3569,-1.9837,0;.8675,.4975,0;.8675,1.5027,0;;1.1236,-1.3417,0;-3.2485,.119,0;-1.735,2.0001,0;.5296,-2.9687,0;0,2.0104,0;-.642,-.7667,0;3.0716,-2.319,0;2.9221,-1.466,0;-2.381,-.8797,0;1.5942,-2.578,0;-.1128,-1.8122,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.5069,-1.0206,0;-3.2492,.619,0;-3.6812,-.1316,0;-1.1345,-.6803,0;

Duplicates ChEBI4794_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4794_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4794_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4794_s0_p0_t0.sdf

Formula	C₁₀H₁₃NO₄
MW	211.22
InChIKey	GBJQPSBGSKNYHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	0.2084
PSA	89.62
MR	52.5142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.41544
PM7_Total_Energy_ev	-2770.2509
PM7_Electronic_Energy_ev	-16855.03313
PM7_Dipole_Debye	6.06561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	220.25
PM7_COSMO_Volue_cubic_ang	251.16
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	2.4048460063897763
OPENEYE_Name	(2~{R})-2-[(3~{E},4~{R})-3-(aminomethylene)-4-hydroxy-2-oxo-tetrahydropyran-4-yl]but-3-enal
SMILES	C1(=CN)C(=O)OCCC1(C(C=C)C=O)O
Canonical_SMILES	C=C[C@H]([C@]1(O)CCOC(=O)/C/1=C/N)C=O
InChI	1/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2
InChI_3D	1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5-/t7-,10+/m0/s1
AuxInfo	1/0/N:3,5,7,8,4,6,10,1,2,9,11,13,12,15,14/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;;w1;d3;;;s7;s1s7;s5s6s9;s4;d2;d6;s2s8;s9;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s11;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.7506,-1.9356,0;-2.3818,-.3797,0;1.7656,-2.1083,0;.3569,-1.9837,0;.8675,.4975,0;.8675,1.5027,0;;1.1236,-1.3417,0;-3.2485,.119,0;-1.735,2.0001,0;.5296,-2.9687,0;0,2.0104,0;-.642,-.7667,0;3.0716,-2.319,0;2.9221,-1.466,0;-2.381,-.8797,0;1.5942,-2.578,0;-.1128,-1.8122,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.5069,-1.0206,0;-3.2492,.619,0;-3.6812,-.1316,0;-1.1345,-.6803,0;
Duplicates	ChEBI4794_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4794_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4794_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4794_s0_p0_t0.sdf