CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09234_t1 (8892)

Formula C₁₉H₂₁N₃O₅

MW 371.39

InChIKey HXCFQIHQGCVKKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.2329

PSA 103.88

MR 101.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.10883

PM7_Total_Energy_ev -4649.04694

PM7_Electronic_Energy_ev -39065.49367

PM7_Dipole_Debye 2.70834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 357.65

PM7_COSMO_Volue_cubic_ang 446.03

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.5935

PM7_Electronigativity_ev 5.5935

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 4.085029670975323

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

SMILES c1cc(c2c(c1)non2)C3C(=C(N=C(C3C(=O)OCC)C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H]1C(=NC(=C([C@@H]1c1cccc2c1non2)C(=O)OCC)C)C

InChI 1/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,14,16H,5-6H2,1-4H3

InChI_3D 1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,14,16H,5-6H2,1-4H3/t14-,16+/m0/s1

AuxInfo 1/0/N:17,16,15,14,19,18,1,2,3,10,9,4,5,8,7,13,6,12,11,22,20,21,24,23,27,26,25/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d7;s8;s7;s8;s4s7s8;s9;s10;;;s16;s17;d5;d6;s9d10;d11;d12;s20s21;s11s18;s12s19;s1;s2;s3;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/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;-1.6324,-2.2017,0;.867,-3.2537,0;.9115,-5.9011,0;-1.7476,-3.6717,0;4.8089,-3.9405,0;-3.3634,-.2008,0;3.8238,-3.7687,0;-2.4976,-.7012,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;2.541,-5.3032,0;-2.4987,-2.7012,0;3.2858,-.5036,0;2.8386,-3.5969,0;-1.6319,-1.2017,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.0543,-2.608,0;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;4.8948,-3.4479,0;4.723,-4.4331,0;5.3015,-4.0264,0;-3.6136,-.6336,0;-3.1131,.2321,0;-3.7962,.0495,0;3.7379,-4.2613,0;3.9097,-3.2761,0;-2.7479,-1.1341,0;-2.2474,-.2684,0;

Duplicates DB09234_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09234_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09234_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09234_t1.sdf

Formula	C₁₉H₂₁N₃O₅
MW	371.39
InChIKey	HXCFQIHQGCVKKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.2329
PSA	103.88
MR	101.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.10883
PM7_Total_Energy_ev	-4649.04694
PM7_Electronic_Energy_ev	-39065.49367
PM7_Dipole_Debye	2.70834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	357.65
PM7_COSMO_Volue_cubic_ang	446.03
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.5935
PM7_Electronigativity_ev	5.5935
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	4.085029670975323
OPENEYE_Name	diethyl (3~{R},4~{S})-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c2c(c1)non2)C3C(=C(N=C(C3C(=O)OCC)C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1C(=NC(=C([C@@H]1c1cccc2c1non2)C(=O)OCC)C)C
InChI	1/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,14,16H,5-6H2,1-4H3
InChI_3D	1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,14,16H,5-6H2,1-4H3/t14-,16+/m0/s1
AuxInfo	1/0/N:17,16,15,14,19,18,1,2,3,10,9,4,5,8,7,13,6,12,11,22,20,21,24,23,27,26,25/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d7;s8;s7;s8;s4s7s8;s9;s10;;;s16;s17;d5;d6;s9d10;d11;d12;s20s21;s11s18;s12s19;s1;s2;s3;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/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;-1.6324,-2.2017,0;.867,-3.2537,0;.9115,-5.9011,0;-1.7476,-3.6717,0;4.8089,-3.9405,0;-3.3634,-.2008,0;3.8238,-3.7687,0;-2.4976,-.7012,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;2.541,-5.3032,0;-2.4987,-2.7012,0;3.2858,-.5036,0;2.8386,-3.5969,0;-1.6319,-1.2017,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.0543,-2.608,0;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;4.8948,-3.4479,0;4.723,-4.4331,0;5.3015,-4.0264,0;-3.6136,-.6336,0;-3.1131,.2321,0;-3.7962,.0495,0;3.7379,-4.2613,0;3.9097,-3.2761,0;-2.7479,-1.1341,0;-2.2474,-.2684,0;
Duplicates	DB09234_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09234_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09234_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09234_t1.sdf