CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5316_s0 (2244)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey PGWRAJMYNMYBFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.9709

PSA 59.42

MR 54.4283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.31859

PM7_Total_Energy_ev -2570.76762

PM7_Electronic_Energy_ev -15150.80686

PM7_Dipole_Debye 5.36591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.232

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 223.08

PM7_COSMO_Volue_cubic_ang 241.45

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 10.232

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.68

PM7_Electronigativity_ev 5.68

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 3.543760984182777

OPENEYE_Name (4~{R})-4-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one

SMILES c1c2c(c(cn1)C=C)C(COC2=O)CO

Canonical_SMILES OC[C@@H]1COC(=O)c2c1c(C=C)cnc2

InChI 1/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2

InChI_3D 1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2/t8-/m1/s1

AuxInfo 1/0/N:7,8,2,1,11,9,4,10,3,5,6,12,15,13,14/rA:26cCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;;s4d7;;s5s9;s10;s1d2;d6;s6s9;s11;s1;s2;s7;s7;s8;s9;s9;s10;s11;s11;s15;/rC:0,2.0112,0;-.8679,.4977,0;.8679,1.5033,0;;.8692,.4977,0;1.7333,2.01,0;-.8665,-1.4997,0;-.0003,-1,0;2.6069,.5,0;1.7359,-.0012,0;2.8601,-1.3424,0;-.8679,1.5033,0;1.7306,3.01,0;2.6056,1.5056,0;3.5024,-2.1088,0;0,2.5112,0;-1.3005,.2471,0;-.8667,-1.9997,0;-1.2994,-1.2496,0;.4326,-1.2501,0;3.0993,.587,0;2.7777,.0301,0;1.4147,-.3843,0;3.2433,-1.0212,0;2.4769,-1.6636,0;3.9949,-2.0222,0;

Duplicates ChEBI5316_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5316_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5316_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5316_s0.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	PGWRAJMYNMYBFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.9709
PSA	59.42
MR	54.4283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.31859
PM7_Total_Energy_ev	-2570.76762
PM7_Electronic_Energy_ev	-15150.80686
PM7_Dipole_Debye	5.36591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.232
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	223.08
PM7_COSMO_Volue_cubic_ang	241.45
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	10.232
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.68
PM7_Electronigativity_ev	5.68
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	3.543760984182777
OPENEYE_Name	(4~{R})-4-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
SMILES	c1c2c(c(cn1)C=C)C(COC2=O)CO
Canonical_SMILES	OC[C@@H]1COC(=O)c2c1c(C=C)cnc2
InChI	1/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2
InChI_3D	1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2/t8-/m1/s1
AuxInfo	1/0/N:7,8,2,1,11,9,4,10,3,5,6,12,15,13,14/rA:26cCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;;s4d7;;s5s9;s10;s1d2;d6;s6s9;s11;s1;s2;s7;s7;s8;s9;s9;s10;s11;s11;s15;/rC:0,2.0112,0;-.8679,.4977,0;.8679,1.5033,0;;.8692,.4977,0;1.7333,2.01,0;-.8665,-1.4997,0;-.0003,-1,0;2.6069,.5,0;1.7359,-.0012,0;2.8601,-1.3424,0;-.8679,1.5033,0;1.7306,3.01,0;2.6056,1.5056,0;3.5024,-2.1088,0;0,2.5112,0;-1.3005,.2471,0;-.8667,-1.9997,0;-1.2994,-1.2496,0;.4326,-1.2501,0;3.0993,.587,0;2.7777,.0301,0;1.4147,-.3843,0;3.2433,-1.0212,0;2.4769,-1.6636,0;3.9949,-2.0222,0;
Duplicates	ChEBI5316_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5316_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5316_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5316_s0.sdf