CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100646_s0_t0 (691)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey SIPQNIXMNBZWJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.966

PSA 68.12

MR 92.1758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.63288

PM7_Total_Energy_ev -3861.02603

PM7_Electronic_Energy_ev -29387.91969

PM7_Dipole_Debye 6.08151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 336.02

PM7_COSMO_Volue_cubic_ang 397.41

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.725717286914766

OPENEYE_Name benzyl (4~{R},5~{E})-5-[hydroxy(methoxy)methylene]-2,4,6-trimethyl-4~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)COC(=O)C2=C(N=C(C(=C(O)OC)C2C)C)C

Canonical_SMILES CO/C(=C1/C(=NC(=C([C@@H]1C)C(=O)OCc1ccccc1)C)C)/O

InChI 1/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3

InChI_3D 1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3/b17-15+/t11-/m1/s1

AuxInfo 1/0/N:16,15,14,17,1,2,3,4,5,18,13,10,8,6,9,7,12,11,19,21,20,23,22/E:(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;w9;s7s9;s8;s10;s13;;s6;s8d10;d11;s12;s11s18;s12s17;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-5.2015,-3.014,0;-5.2059,-2.014,0;-4.3362,-3.5153,0;-4.3361,-1.5101,0;-3.4664,-3.0114,0;-3.4619,-2.0063,0;-.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;4.1138,-.3822,0;-2.5966,-1.505,0;0,2.0104,0;-2.5995,.495,0;2.3803,-1.3797,0;-1.7313,-1.0038,0;3.2485,.119,0;-5.6342,-3.2646,0;-5.6396,-1.7652,0;-4.3362,-4.0153,0;-4.3383,-1.0101,0;-3.0338,-3.2621,0;-.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;4.3645,.0504,0;3.8632,-.8149,0;4.5465,-.6328,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;2.813,-1.6303,0;

Duplicates CHEMBL100646_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t0.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	SIPQNIXMNBZWJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.966
PSA	68.12
MR	92.1758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.63288
PM7_Total_Energy_ev	-3861.02603
PM7_Electronic_Energy_ev	-29387.91969
PM7_Dipole_Debye	6.08151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	336.02
PM7_COSMO_Volue_cubic_ang	397.41
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.725717286914766
OPENEYE_Name	benzyl (4~{R},5~{E})-5-[hydroxy(methoxy)methylene]-2,4,6-trimethyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2=C(N=C(C(=C(O)OC)C2C)C)C
Canonical_SMILES	CO/C(=C1/C(=NC(=C([C@@H]1C)C(=O)OCc1ccccc1)C)C)/O
InChI	1/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3
InChI_3D	1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3/b17-15+/t11-/m1/s1
AuxInfo	1/0/N:16,15,14,17,1,2,3,4,5,18,13,10,8,6,9,7,12,11,19,21,20,23,22/E:(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;w9;s7s9;s8;s10;s13;;s6;s8d10;d11;s12;s11s18;s12s17;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-5.2015,-3.014,0;-5.2059,-2.014,0;-4.3362,-3.5153,0;-4.3361,-1.5101,0;-3.4664,-3.0114,0;-3.4619,-2.0063,0;-.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;4.1138,-.3822,0;-2.5966,-1.505,0;0,2.0104,0;-2.5995,.495,0;2.3803,-1.3797,0;-1.7313,-1.0038,0;3.2485,.119,0;-5.6342,-3.2646,0;-5.6396,-1.7652,0;-4.3362,-4.0153,0;-4.3383,-1.0101,0;-3.0338,-3.2621,0;-.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;4.3645,.0504,0;3.8632,-.8149,0;4.5465,-.6328,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;2.813,-1.6303,0;
Duplicates	CHEMBL100646_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t0.sdf