CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09229_s0_t0 (8884)

Formula C₁₉H₂₀N₂O₇

MW 388.38

InChIKey NCUCGYYHUFIYNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 2.8782

PSA 131.36

MR 102.758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.25329

PM7_Total_Energy_ev -5040.01288

PM7_Electronic_Energy_ev -42198.84617

PM7_Dipole_Debye 5.76494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 366.61

PM7_COSMO_Volue_cubic_ang 452.72

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.7101853294882807

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

SMILES c1ccc(c(c1)C2C(=C(NC(=C2C(=O)OCC(=O)C)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)OCC(=O)C)C

InChI 1/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3

InChI_3D 1S/C19H21N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3,(H,25,26)/t17-/m1/s1

AuxInfo 1/0/N:17,15,16,18,1,2,3,4,19,13,9,10,5,6,7,8,14,11,12,20,21,25,23,24,22,26,27,28/E:(25,26)/CRV:21.5/rA:48cCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;;s5s7s8;s9;s10;s13;;s13;s9s10;s6;s21;d11;d12;d13;d21;s11s18;s12s19;s1;s2;s3;s4;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/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;4.3301,-.5075,0;;-2.3856,2.3732,0;1.735,2.0001,0;4.3287,-1.5075,0;-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;5.1969,-.0088,0;-.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;4.8287,-1.5082,0;3.8287,-1.5068,0;4.328,-2.0075,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;

Duplicates DB09229_s0_t0;DB09229_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09229_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09229_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09229_s0_t0.sdf

Formula	C₁₉H₂₀N₂O₇
MW	388.38
InChIKey	NCUCGYYHUFIYNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	2.8782
PSA	131.36
MR	102.758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.25329
PM7_Total_Energy_ev	-5040.01288
PM7_Electronic_Energy_ev	-42198.84617
PM7_Dipole_Debye	5.76494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	366.61
PM7_COSMO_Volue_cubic_ang	452.72
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.7101853294882807
OPENEYE_Name	~{O}5-acetonyl ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C2C(=C(NC(=C2C(=O)OCC(=O)C)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)OCC(=O)C)C
InChI	1/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
InChI_3D	1S/C19H21N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3,(H,25,26)/t17-/m1/s1
AuxInfo	1/0/N:17,15,16,18,1,2,3,4,19,13,9,10,5,6,7,8,14,11,12,20,21,25,23,24,22,26,27,28/E:(25,26)/CRV:21.5/rA:48cCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;;s5s7s8;s9;s10;s13;;s13;s9s10;s6;s21;d11;d12;d13;d21;s11s18;s12s19;s1;s2;s3;s4;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/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;4.3301,-.5075,0;;-2.3856,2.3732,0;1.735,2.0001,0;4.3287,-1.5075,0;-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;5.1969,-.0088,0;-.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;4.8287,-1.5082,0;3.8287,-1.5068,0;4.328,-2.0075,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;
Duplicates	DB09229_s0_t0;DB09229_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09229_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09229_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09229_s0_t0.sdf