CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5320_s0_p0_t0 (2245)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey GLNRAZLQBMAROT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.6332

PSA 55.4

MR 53.2097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.43379

PM7_Total_Energy_ev -2448.40257

PM7_Electronic_Energy_ev -13966.01773

PM7_Dipole_Debye 2.42063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 208.09

PM7_COSMO_Volue_cubic_ang 221.89

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.863452351788339

OPENEYE_Name (6~{R})-6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde

SMILES C1=C2C(=C(C(N1)C)C=O)CCOC2=O

Canonical_SMILES O=CC1=C2CCOC(=O)C2=CN[C@@H]1C

InChI 1/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3

InChI_3D 1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:10,7,8,1,6,9,3,2,4,5,11,13,12,14/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s2;d3;s2;s4;s3;s7;s4;s9;s1s9;d5;d6;s5s8;s1;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;/rC:0,2.0112,0;.8679,1.5033,0;.8692,.4977,0;;1.7333,2.01,0;-.0003,-1,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,.4977,0;-1.8529,.6704,0;-.8679,1.5033,0;1.7306,3.01,0;-.8665,-1.4997,0;2.6056,1.5056,0;0,2.5112,0;.4326,-1.2501,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;-1.038,.0275,0;-1.9392,.1779,0;-1.7665,1.1629,0;-2.3454,.7567,0;-1.3016,1.752,0;

Duplicates ChEBI5320_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p0_t0.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	GLNRAZLQBMAROT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.6332
PSA	55.4
MR	53.2097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.43379
PM7_Total_Energy_ev	-2448.40257
PM7_Electronic_Energy_ev	-13966.01773
PM7_Dipole_Debye	2.42063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	208.09
PM7_COSMO_Volue_cubic_ang	221.89
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.863452351788339
OPENEYE_Name	(6~{R})-6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
SMILES	C1=C2C(=C(C(N1)C)C=O)CCOC2=O
Canonical_SMILES	O=CC1=C2CCOC(=O)C2=CN[C@@H]1C
InChI	1/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3
InChI_3D	1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:10,7,8,1,6,9,3,2,4,5,11,13,12,14/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s2;d3;s2;s4;s3;s7;s4;s9;s1s9;d5;d6;s5s8;s1;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;/rC:0,2.0112,0;.8679,1.5033,0;.8692,.4977,0;;1.7333,2.01,0;-.0003,-1,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,.4977,0;-1.8529,.6704,0;-.8679,1.5033,0;1.7306,3.01,0;-.8665,-1.4997,0;2.6056,1.5056,0;0,2.5112,0;.4326,-1.2501,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;-1.038,.0275,0;-1.9392,.1779,0;-1.7665,1.1629,0;-2.3454,.7567,0;-1.3016,1.752,0;
Duplicates	ChEBI5320_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p0_t0.sdf