CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2745 (806)

Formula C₂₀H₁₉NO₄

MW 337.37

InChIKey VGJRJYYLGKAWDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.5378

PSA 53.72

MR 96.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.77877

PM7_Total_Energy_ev -4077.70354

PM7_Electronic_Energy_ev -28687.20589

PM7_Dipole_Debye 4.57275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 378.43

PM7_COSMO_Volue_cubic_ang 402.41

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.853875819836702

OPENEYE_Name 2-[(~{E})-2-(3,4-dimethoxyphenyl)vinyl]-5-(4-methoxyphenyl)oxazole

SMILES c1cc(ccc1c2cnc(o2)C=Cc3ccc(c(c3)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(o1)/C=C/c1ccc(c(c1)OC)OC

InChI 1/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3

InChI_3D 1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+

AuxInfo 1/0/N:18,19,20,3,16,1,2,4,5,6,17,7,8,10,9,11,12,13,14,15,21,23,24,25,22/E:(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;s4d5;s6;s7d12;d8s9;;s10;s15w16;;;;s8d15;s14s15;s11s18;s12s19;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.3495,3.7537,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.2996,4.0656,0;4.8859,2.1036,0;;-1.2577,1.2606,0;4.1388,2.7761,0;-3.1699,1.8811,0;6.0467,3.3931,0;5.8437,2.4087,0;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;2.9782,1.4905,0;-4.864,1.5203,0;7.2017,4.6838,0;7.5379,2.0488,0;1.0014,0,0;.5007,1.5426,0;-4.1211,2.1897,0;6.9968,3.705,0;6.5869,1.7396,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.9779,4.0882,0;-3.3252,.5634,0;-2.522,3.0388,0;5.4028,4.5548,0;4.7806,1.6148,0;-.2944,-.4041,0;2.8162,2.8034,0;3.3493,1.1554,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;6.7123,4.7863,0;7.6911,4.5813,0;7.3042,5.1732,0;7.3833,2.5243,0;7.6925,1.5732,0;8.0134,2.2033,0;

Duplicates ChEBI2745

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2745.sdf

Formula	C₂₀H₁₉NO₄
MW	337.37
InChIKey	VGJRJYYLGKAWDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.5378
PSA	53.72
MR	96.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.77877
PM7_Total_Energy_ev	-4077.70354
PM7_Electronic_Energy_ev	-28687.20589
PM7_Dipole_Debye	4.57275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	378.43
PM7_COSMO_Volue_cubic_ang	402.41
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.853875819836702
OPENEYE_Name	2-[(~{E})-2-(3,4-dimethoxyphenyl)vinyl]-5-(4-methoxyphenyl)oxazole
SMILES	c1cc(ccc1c2cnc(o2)C=Cc3ccc(c(c3)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(o1)/C=C/c1ccc(c(c1)OC)OC
InChI	1/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3
InChI_3D	1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+
AuxInfo	1/0/N:18,19,20,3,16,1,2,4,5,6,17,7,8,10,9,11,12,13,14,15,21,23,24,25,22/E:(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;s4d5;s6;s7d12;d8s9;;s10;s15w16;;;;s8d15;s14s15;s11s18;s12s19;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.3495,3.7537,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.2996,4.0656,0;4.8859,2.1036,0;;-1.2577,1.2606,0;4.1388,2.7761,0;-3.1699,1.8811,0;6.0467,3.3931,0;5.8437,2.4087,0;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;2.9782,1.4905,0;-4.864,1.5203,0;7.2017,4.6838,0;7.5379,2.0488,0;1.0014,0,0;.5007,1.5426,0;-4.1211,2.1897,0;6.9968,3.705,0;6.5869,1.7396,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.9779,4.0882,0;-3.3252,.5634,0;-2.522,3.0388,0;5.4028,4.5548,0;4.7806,1.6148,0;-.2944,-.4041,0;2.8162,2.8034,0;3.3493,1.1554,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;6.7123,4.7863,0;7.6911,4.5813,0;7.3042,5.1732,0;7.3833,2.5243,0;7.6925,1.5732,0;8.0134,2.2033,0;
Duplicates	ChEBI2745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2745.sdf