CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6073_s0_t1 (2666)

Formula C₁₉H₂₁N₃O₅

MW 371.39

InChIKey QVGAECMHUSHDCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

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 2.14

logP 2.2313

PSA 103.88

MR 101.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.31432

PM7_Total_Energy_ev -4649.11362

PM7_Electronic_Energy_ev -39029.56482

PM7_Dipole_Debye 1.53831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 361.19

PM7_COSMO_Volue_cubic_ang 448.15

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.6225

PM7_Electronigativity_ev 5.6225

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 4.148078500196824

OPENEYE_Name ~{O}5-isopropyl ~{O}3-methyl (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(=NC(=C3C(=O)OC(C)C)C)C)C(=O)OC

Canonical_SMILES COC(=O)[C@H]1C(=NC(=C([C@@H]1c1cccc2c1non2)C(=O)OC(C)C)C)C

InChI 1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,14,16H,1-5H3

InChI_3D 1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,14,16H,1-5H3/t14-,16+/m0/s1

AuxInfo 1/0/N:16,17,14,15,18,1,2,3,19,9,10,4,5,7,8,13,6,11,12,22,20,21,23,24,26,27,25/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;s7;d8;s7;s8;s4s7s8;s9;s10;;;;s16s17;d5;d6;d9s10;d11;d12;s20s21;s11s18;s12s19;s1;s2;s3;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-.1174,-3.0776,0;1.2121,-4.1923,0;-.7632,-3.8479,0;.5663,-4.9626,0;-1.6324,-2.2017,0;2.1973,-4.3641,0;.867,-3.2537,0;-1.7476,-3.6717,0;.9115,-5.9011,0;3.6519,-4.7538,0;3.9956,-2.7836,0;-2.4976,-.7012,0;3.8238,-3.7687,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;-2.4987,-2.7012,0;2.541,-5.3032,0;3.2858,-.5036,0;-1.6319,-1.2017,0;2.8386,-3.5969,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.0543,-2.608,0;1.3593,-3.1662,0;-1.6595,-3.1795,0;-1.8356,-4.1639,0;-2.2398,-3.5836,0;1.3808,-5.7285,0;.4422,-6.0737,0;1.0841,-6.3704,0;4.1445,-4.8397,0;3.1594,-4.6679,0;3.566,-5.2464,0;3.503,-2.6977,0;4.4882,-2.8695,0;4.0815,-2.291,0;-2.2474,-.2684,0;-2.7479,-1.1341,0;-2.9305,-.451,0;4.3163,-3.8546,0;

Duplicates ChEBI6073_s0_t1;ChEBI94432_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t1.sdf

Formula	C₁₉H₂₁N₃O₅
MW	371.39
InChIKey	QVGAECMHUSHDCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
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	2.14
logP	2.2313
PSA	103.88
MR	101.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.31432
PM7_Total_Energy_ev	-4649.11362
PM7_Electronic_Energy_ev	-39029.56482
PM7_Dipole_Debye	1.53831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	361.19
PM7_COSMO_Volue_cubic_ang	448.15
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.6225
PM7_Electronigativity_ev	5.6225
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	4.148078500196824
OPENEYE_Name	~{O}5-isopropyl ~{O}3-methyl (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(=NC(=C3C(=O)OC(C)C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@H]1C(=NC(=C([C@@H]1c1cccc2c1non2)C(=O)OC(C)C)C)C
InChI	1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,14,16H,1-5H3
InChI_3D	1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,14,16H,1-5H3/t14-,16+/m0/s1
AuxInfo	1/0/N:16,17,14,15,18,1,2,3,19,9,10,4,5,7,8,13,6,11,12,22,20,21,23,24,26,27,25/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;s7;d8;s7;s8;s4s7s8;s9;s10;;;;s16s17;d5;d6;d9s10;d11;d12;s20s21;s11s18;s12s19;s1;s2;s3;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-.1174,-3.0776,0;1.2121,-4.1923,0;-.7632,-3.8479,0;.5663,-4.9626,0;-1.6324,-2.2017,0;2.1973,-4.3641,0;.867,-3.2537,0;-1.7476,-3.6717,0;.9115,-5.9011,0;3.6519,-4.7538,0;3.9956,-2.7836,0;-2.4976,-.7012,0;3.8238,-3.7687,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;-2.4987,-2.7012,0;2.541,-5.3032,0;3.2858,-.5036,0;-1.6319,-1.2017,0;2.8386,-3.5969,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.0543,-2.608,0;1.3593,-3.1662,0;-1.6595,-3.1795,0;-1.8356,-4.1639,0;-2.2398,-3.5836,0;1.3808,-5.7285,0;.4422,-6.0737,0;1.0841,-6.3704,0;4.1445,-4.8397,0;3.1594,-4.6679,0;3.566,-5.2464,0;3.503,-2.6977,0;4.4882,-2.8695,0;4.0815,-2.291,0;-2.2474,-.2684,0;-2.7479,-1.1341,0;-2.9305,-.451,0;4.3163,-3.8546,0;
Duplicates	ChEBI6073_s0_t1;ChEBI94432_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6073_s0_t1.sdf