CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01115_t0 (1305)

Formula C₁₇H₁₈N₂O₆

MW 346.34

InChIKey HYIMSNHJOBLJNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 0.51

logP 2.919

PSA 114.29

MR 92.9442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.9604

PM7_Total_Energy_ev -4472.02032

PM7_Electronic_Energy_ev -35380.6973

PM7_Dipole_Debye 8.51872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 328.49

PM7_COSMO_Volue_cubic_ang 403.47

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.6887544449932093

OPENEYE_Name dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(c(c1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC)[N+](=O)[O-]

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N](=O)O)C(=O)OC)C

InChI 1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

InChI_3D 1S/C17H19N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3,(H,22,23)

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,9,10,5,6,7,8,13,11,12,18,19,21,22,20,23,24,25/E:(1,2)(3,4)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:19.5/rA:43nCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s9s10;s6;s19;d11;d12;d19;s11s16;s12s17;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-.2084,-2.4604,0;-.5485,-3.4008,0;-2.5995,.495,0;1.7313,-1.0038,0;-.8527,-1.6957,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.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;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;0,2.5104,0;

Duplicates DB01115_t0;DB01115_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01115_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01115_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01115_t0.sdf

Formula	C₁₇H₁₈N₂O₆
MW	346.34
InChIKey	HYIMSNHJOBLJNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	0.51
logP	2.919
PSA	114.29
MR	92.9442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.9604
PM7_Total_Energy_ev	-4472.02032
PM7_Electronic_Energy_ev	-35380.6973
PM7_Dipole_Debye	8.51872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	328.49
PM7_COSMO_Volue_cubic_ang	403.47
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.6887544449932093
OPENEYE_Name	dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC)[N+](=O)[O-]
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N](=O)O)C(=O)OC)C
InChI	1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChI_3D	1S/C17H19N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3,(H,22,23)
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,9,10,5,6,7,8,13,11,12,18,19,21,22,20,23,24,25/E:(1,2)(3,4)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:19.5/rA:43nCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s9s10;s6;s19;d11;d12;d19;s11s16;s12s17;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-.2084,-2.4604,0;-.5485,-3.4008,0;-2.5995,.495,0;1.7313,-1.0038,0;-.8527,-1.6957,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.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;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;0,2.5104,0;
Duplicates	DB01115_t0;DB01115_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01115_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01115_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01115_t0.sdf