CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6073_s0_t0 (2665)

Formula C₁₉H₂₁N₃O₅

MW 371.39

InChIKey HMJIYCCIJYRONP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.911

PSA 103.55

MR 100.679

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.73783

PM7_Total_Energy_ev -4649.43857

PM7_Electronic_Energy_ev -39293.81793

PM7_Dipole_Debye 4.1685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 353.32

PM7_COSMO_Volue_cubic_ang 445.85

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 3.488520950506187

OPENEYE_Name ~{O}5-isopropyl ~{O}3-methyl (4~{R})-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc(c2c(c1)non2)C3C(=C(NC(=C3C(=O)OC(C)C)C)C)C(=O)OC

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc2c1non2)C(=O)OC(C)C)C

InChI 1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3

InChI_3D 1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3/t16-/m1/s1

AuxInfo 1/0/N:16,17,14,15,18,1,2,3,19,9,10,4,5,7,8,13,6,11,12,22,20,21,23,24,26,27,25/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d7;d8;s7;s8;s4s7s8;s9;s10;;;;s16s17;d5;d6;s9s10;d11;d12;s20s21;s11s18;s12s19;s1;s2;s3;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;1.2121,-4.1923,0;-.1174,-3.0776,0;.5663,-4.9626,0;-.7632,-3.8479,0;2.1973,-4.3641,0;-.4584,-2.1375,0;.867,-3.2537,0;.9115,-5.9011,0;-1.7476,-3.6717,0;-2.1251,-.0828,0;-2.7241,-1.3638,0;3.8238,-3.7687,0;-1.7841,-1.0228,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;2.541,-5.3032,0;.1852,-1.3722,0;3.2858,-.5036,0;2.8386,-3.5969,0;-1.4431,-1.9629,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.3593,-3.1662,0;1.3808,-5.7285,0;.4422,-6.0737,0;1.0841,-6.3704,0;-1.8356,-4.1639,0;-1.6595,-3.1795,0;-2.2398,-3.5836,0;-2.5951,-.2533,0;-2.2956,.3873,0;-1.6551,.0878,0;-2.5536,-1.8339,0;-2.8947,-.8938,0;-3.1942,-1.5344,0;3.9097,-3.2761,0;4.3163,-3.8546,0;3.7379,-4.2613,0;-1.3141,-.8523,0;-.7459,-5.1774,0;

Duplicates ChEBI6073_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t0.sdf

Formula	C₁₉H₂₁N₃O₅
MW	371.39
InChIKey	HMJIYCCIJYRONP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.911
PSA	103.55
MR	100.679
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.73783
PM7_Total_Energy_ev	-4649.43857
PM7_Electronic_Energy_ev	-39293.81793
PM7_Dipole_Debye	4.1685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	353.32
PM7_COSMO_Volue_cubic_ang	445.85
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	3.488520950506187
OPENEYE_Name	~{O}5-isopropyl ~{O}3-methyl (4~{R})-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c2c(c1)non2)C3C(=C(NC(=C3C(=O)OC(C)C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc2c1non2)C(=O)OC(C)C)C
InChI	1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
InChI_3D	1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3/t16-/m1/s1
AuxInfo	1/0/N:16,17,14,15,18,1,2,3,19,9,10,4,5,7,8,13,6,11,12,22,20,21,23,24,26,27,25/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d7;d8;s7;s8;s4s7s8;s9;s10;;;;s16s17;d5;d6;s9s10;d11;d12;s20s21;s11s18;s12s19;s1;s2;s3;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;1.2121,-4.1923,0;-.1174,-3.0776,0;.5663,-4.9626,0;-.7632,-3.8479,0;2.1973,-4.3641,0;-.4584,-2.1375,0;.867,-3.2537,0;.9115,-5.9011,0;-1.7476,-3.6717,0;-2.1251,-.0828,0;-2.7241,-1.3638,0;3.8238,-3.7687,0;-1.7841,-1.0228,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;2.541,-5.3032,0;.1852,-1.3722,0;3.2858,-.5036,0;2.8386,-3.5969,0;-1.4431,-1.9629,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.3593,-3.1662,0;1.3808,-5.7285,0;.4422,-6.0737,0;1.0841,-6.3704,0;-1.8356,-4.1639,0;-1.6595,-3.1795,0;-2.2398,-3.5836,0;-2.5951,-.2533,0;-2.2956,.3873,0;-1.6551,.0878,0;-2.5536,-1.8339,0;-2.8947,-.8938,0;-3.1942,-1.5344,0;3.9097,-3.2761,0;4.3163,-3.8546,0;3.7379,-4.2613,0;-1.3141,-.8523,0;-.7459,-5.1774,0;
Duplicates	ChEBI6073_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t0.sdf