CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5628 (2402)

Formula C₁₄H₁₉NO₅

MW 281.31

InChIKey FPYAYFJAGDIMEX-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.8827

PSA 88.62

MR 75.8252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.08152

PM7_Total_Energy_ev -3637.79773

PM7_Electronic_Energy_ev -26232.53442

PM7_Dipole_Debye 8.44802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 285.02

PM7_COSMO_Volue_cubic_ang 345.87

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.9039162453352594

OPENEYE_Name 4-hydroxy-5,6-dimethoxy-3-[(~{E},2~{R})-2-methylhex-4-enoyl]-1~{H}-pyridin-2-one

SMILES c1(c(c(c([nH]c1=O)OC)OC)O)C(=O)C(C)CC=CC

Canonical_SMILES C/C=C/C[C@H](C(=O)c1c(=O)[nH]c(c(c1O)OC)OC)C

InChI 1/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/f/h15,17H

InChI_3D 1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1

AuxInfo 1/1/N:9,10,11,12,6,7,13,14,1,8,2,3,5,4,15,17,18,16,19,20/F:m/rA:39cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;w6;s1;s6;;;;s7;s8s10s13;s4s5;d5;d8;s2;s3s11;s4s12;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7448,-2.4798,0;-4.246,-1.6145,0;-2.3818,-.3797,0;-4.2435,-3.3465,0;-2.7498,.9858,0;1.7313,-1.0038,0;1.7379,3.0001,0;-3.7473,-.7477,0;-3.2485,.119,0;0,2.0104,0;-1.735,2.0001,0;-2.3803,-1.3797,0;0,-1,0;1.7328,-.0038,0;1.735,2.0001,0;-3.2448,-2.479,0;-4.746,-1.6152,0;-4.6769,-3.0971,0;-3.8101,-3.5959,0;-4.4929,-3.7799,0;-2.3164,.7364,0;-3.1832,1.2352,0;-2.5004,1.4192,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;-3.3139,-.9971,0;-4.1806,-.4983,0;-3.6819,.3684,0;0,2.5104,0;-.433,-1.25,0;

Duplicates ChEBI5628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5628.sdf

Formula	C₁₄H₁₉NO₅
MW	281.31
InChIKey	FPYAYFJAGDIMEX-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.8827
PSA	88.62
MR	75.8252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.08152
PM7_Total_Energy_ev	-3637.79773
PM7_Electronic_Energy_ev	-26232.53442
PM7_Dipole_Debye	8.44802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	285.02
PM7_COSMO_Volue_cubic_ang	345.87
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.9039162453352594
OPENEYE_Name	4-hydroxy-5,6-dimethoxy-3-[(~{E},2~{R})-2-methylhex-4-enoyl]-1~{H}-pyridin-2-one
SMILES	c1(c(c(c([nH]c1=O)OC)OC)O)C(=O)C(C)CC=CC
Canonical_SMILES	C/C=C/C[C@H](C(=O)c1c(=O)[nH]c(c(c1O)OC)OC)C
InChI	1/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/f/h15,17H
InChI_3D	1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1
AuxInfo	1/1/N:9,10,11,12,6,7,13,14,1,8,2,3,5,4,15,17,18,16,19,20/F:m/rA:39cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;w6;s1;s6;;;;s7;s8s10s13;s4s5;d5;d8;s2;s3s11;s4s12;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7448,-2.4798,0;-4.246,-1.6145,0;-2.3818,-.3797,0;-4.2435,-3.3465,0;-2.7498,.9858,0;1.7313,-1.0038,0;1.7379,3.0001,0;-3.7473,-.7477,0;-3.2485,.119,0;0,2.0104,0;-1.735,2.0001,0;-2.3803,-1.3797,0;0,-1,0;1.7328,-.0038,0;1.735,2.0001,0;-3.2448,-2.479,0;-4.746,-1.6152,0;-4.6769,-3.0971,0;-3.8101,-3.5959,0;-4.4929,-3.7799,0;-2.3164,.7364,0;-3.1832,1.2352,0;-2.5004,1.4192,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;-3.3139,-.9971,0;-4.1806,-.4983,0;-3.6819,.3684,0;0,2.5104,0;-.433,-1.25,0;
Duplicates	ChEBI5628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5628.sdf