CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103643_s0_t0 (3753)

Formula C₁₄H₂₁NO₅

MW 283.32

InChIKey YROGWYNJERNPLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.4122

PSA 77.35

MR 78.3878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.91011

PM7_Total_Energy_ev -3664.94898

PM7_Electronic_Energy_ev -25742.67129

PM7_Dipole_Debye 6.4025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 316.36

PM7_COSMO_Volue_cubic_ang 351.47

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.519165346772258

OPENEYE_Name methyl (4~{R},5~{Z})-5-[hydroxy(2-methoxyethoxy)methylene]-2,4,6-trimethyl-4~{H}-pyridine-3-carboxylate

SMILES C1(=C(N=C(C(=C(O)OCCOC)C1C)C)C)C(=O)OC

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

InChI 1/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,17H,6-7H2,1-5H3

InChI_3D 1S/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,17H,6-7H2,1-5H3/b14-12-/t8-/m0/s1

AuxInfo 1/0/N:10,8,9,12,11,14,13,7,2,4,1,3,5,6,15,16,17,20,18,19/rA:41cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;w3;s1s3;s2;s4;s7;;;;s13;s2d4;d5;s6;s5s11;s6s13;s12s14;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;.642,-.7667,0;-2.5966,-1.505,0;5.8415,-3.3847,0;3.2456,-1.881,0;4.1109,-2.3822,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;4.9762,-2.8835,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;5.5909,-3.8174,0;6.0921,-2.9521,0;6.2742,-3.6353,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.8603,-2.8149,0;4.3615,-1.9496,0;3.6812,-.1316,0;

Duplicates CHEMBL103643_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t0.sdf

Formula	C₁₄H₂₁NO₅
MW	283.32
InChIKey	YROGWYNJERNPLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.4122
PSA	77.35
MR	78.3878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.91011
PM7_Total_Energy_ev	-3664.94898
PM7_Electronic_Energy_ev	-25742.67129
PM7_Dipole_Debye	6.4025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	316.36
PM7_COSMO_Volue_cubic_ang	351.47
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.519165346772258
OPENEYE_Name	methyl (4~{R},5~{Z})-5-[hydroxy(2-methoxyethoxy)methylene]-2,4,6-trimethyl-4~{H}-pyridine-3-carboxylate
SMILES	C1(=C(N=C(C(=C(O)OCCOC)C1C)C)C)C(=O)OC
Canonical_SMILES	COCCO/C(=C/1C(=NC(=C([C@@H]1C)C(=O)OC)C)C)/O
InChI	1/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,17H,6-7H2,1-5H3
InChI_3D	1S/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,17H,6-7H2,1-5H3/b14-12-/t8-/m0/s1
AuxInfo	1/0/N:10,8,9,12,11,14,13,7,2,4,1,3,5,6,15,16,17,20,18,19/rA:41cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;w3;s1s3;s2;s4;s7;;;;s13;s2d4;d5;s6;s5s11;s6s13;s12s14;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;.642,-.7667,0;-2.5966,-1.505,0;5.8415,-3.3847,0;3.2456,-1.881,0;4.1109,-2.3822,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;4.9762,-2.8835,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;5.5909,-3.8174,0;6.0921,-2.9521,0;6.2742,-3.6353,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.8603,-2.8149,0;4.3615,-1.9496,0;3.6812,-.1316,0;
Duplicates	CHEMBL103643_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t0.sdf