CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7582_s0_t0 (3394)

Formula C₁₈H₂₀N₂O₆

MW 360.37

InChIKey PVHUJELLJLJGLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

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 0.9

logP 3.3091

PSA 114.29

MR 97.7512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.91358

PM7_Total_Energy_ev -4622.39079

PM7_Electronic_Energy_ev -36852.08163

PM7_Dipole_Debye 6.27896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 358.32

PM7_COSMO_Volue_cubic_ang 423.11

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 3.017592677345538

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

SMILES c1cc(cc(c1)[N+](=O)[O-])C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OC

Canonical_SMILES CCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OC)C

InChI 1/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3

InChI_3D 1S/C18H21N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3,(H,23,24)/t16-/m0/s1

AuxInfo 1/0/N:16,14,15,17,18,1,2,3,4,9,10,5,6,7,8,13,11,12,19,20,22,23,21,24,25,26/E:(23,24)/CRV:20.5/rA:46cCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s16;s9s10;s6;s20;d11;d12;d20;s11s17;s12s18;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.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;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-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 ChEBI7582_s0_t0;ChEBI7582_s0_t1;ChEBI135522_t0;ChEBI135522_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7582_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7582_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7582_s0_t0.sdf

Formula	C₁₈H₂₀N₂O₆
MW	360.37
InChIKey	PVHUJELLJLJGLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
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	0.9
logP	3.3091
PSA	114.29
MR	97.7512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.91358
PM7_Total_Energy_ev	-4622.39079
PM7_Electronic_Energy_ev	-36852.08163
PM7_Dipole_Debye	6.27896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	358.32
PM7_COSMO_Volue_cubic_ang	423.11
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	3.017592677345538
OPENEYE_Name	~{O}5-ethyl ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OC
Canonical_SMILES	CCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OC)C
InChI	1/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
InChI_3D	1S/C18H21N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3,(H,23,24)/t16-/m0/s1
AuxInfo	1/0/N:16,14,15,17,18,1,2,3,4,9,10,5,6,7,8,13,11,12,19,20,22,23,21,24,25,26/E:(23,24)/CRV:20.5/rA:46cCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s16;s9s10;s6;s20;d11;d12;d20;s11s17;s12s18;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.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;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-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	ChEBI7582_s0_t0;ChEBI7582_s0_t1;ChEBI135522_t0;ChEBI135522_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7582_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7582_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7582_s0_t0.sdf