CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06712_s0_t0 (6039)

Formula C₁₉H₁₉N₃O₆

MW 385.38

InChIKey FAIIFDPAEUKBEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

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 0.91

logP 3.20128

PSA 138.08

MR 102.307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.30559

PM7_Total_Energy_ev -4916.95792

PM7_Electronic_Energy_ev -40175.54509

PM7_Dipole_Debye 7.88586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 371.74

PM7_COSMO_Volue_cubic_ang 454.92

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.59466796924641

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

SMILES C(#N)C1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OC

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

InChI 1/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3

InChI_3D 1S/C19H20N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3,(H,25,26)/t16-/m1/s1

AuxInfo 1/0/N:16,17,15,18,2,3,4,5,1,19,11,6,7,8,10,14,9,12,13,20,21,22,24,25,23,26,27,28/E:(1,2)(25,26)/CRV:22.5/rA:47cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;d8;;d10;s9;s10;s6s9s10;s11;;;;s16s17;t1;s8s11;s7;s22;d12;d13;d22;s12s18;s13s19;s2;s3;s4;s5;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;/rC:-1.735,2.0001,0;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;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;1.735,2.0001,0;4.3301,-.5075,0;3.9661,.859,0;-2.5966,-1.505,0;3.4648,-.0063,0;-2.6025,2.4976,0;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;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;3.5335,1.1097,0;4.3988,.6084,0;4.2167,1.2917,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;0,2.5104,0;

Duplicates DB06712_s0_t0;DB06712_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06712_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06712_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06712_s0_t0.sdf

Formula	C₁₉H₁₉N₃O₆
MW	385.38
InChIKey	FAIIFDPAEUKBEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
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	0.91
logP	3.20128
PSA	138.08
MR	102.307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.30559
PM7_Total_Energy_ev	-4916.95792
PM7_Electronic_Energy_ev	-40175.54509
PM7_Dipole_Debye	7.88586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	371.74
PM7_COSMO_Volue_cubic_ang	454.92
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.59466796924641
OPENEYE_Name	~{O}5-isopropyl ~{O}3-methyl (4~{R})-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	C(#N)C1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C#N)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OC(C)C)C
InChI	1/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
InChI_3D	1S/C19H20N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3,(H,25,26)/t16-/m1/s1
AuxInfo	1/0/N:16,17,15,18,2,3,4,5,1,19,11,6,7,8,10,14,9,12,13,20,21,22,24,25,23,26,27,28/E:(1,2)(25,26)/CRV:22.5/rA:47cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;d8;;d10;s9;s10;s6s9s10;s11;;;;s16s17;t1;s8s11;s7;s22;d12;d13;d22;s12s18;s13s19;s2;s3;s4;s5;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;/rC:-1.735,2.0001,0;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;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;1.735,2.0001,0;4.3301,-.5075,0;3.9661,.859,0;-2.5966,-1.505,0;3.4648,-.0063,0;-2.6025,2.4976,0;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;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;3.5335,1.1097,0;4.3988,.6084,0;4.2167,1.2917,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;0,2.5104,0;
Duplicates	DB06712_s0_t0;DB06712_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06712_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06712_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06712_s0_t0.sdf