CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103062 (3168)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey GBUWWCAJZNCFFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.49078

PSA 80.94

MR 94.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.52536

PM7_Total_Energy_ev -4249.96789

PM7_Electronic_Energy_ev -32691.72172

PM7_Dipole_Debye 5.50826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 348.19

PM7_COSMO_Volue_cubic_ang 418.86

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.948813414331763

OPENEYE_Name (~{E})-3-(3-hydroxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(c(c1)O)OC)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)O)OC)/c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H19NO5/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10,21H,1-4H3

InChI_3D 1S/C19H19NO5/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10,21H,1-4H3/b14-7-

AuxInfo 1/0/N:16,17,18,19,2,3,14,4,5,6,1,7,8,15,10,9,11,12,13,20,21,22,23,24,25/E:(2,3)(9,10)(17,18)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;s7;s1s8w14;;;;;t1;s10;s9s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:.8646,-1.5025,0;;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.3886,3.3732,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-.0022,-2.0012,0;0,3.0104,0;-2.3856,2.3732,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;.433,3.2604,0;

Duplicates CHEMBL103062;CHEMBL3741272

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103062.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	GBUWWCAJZNCFFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.49078
PSA	80.94
MR	94.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.52536
PM7_Total_Energy_ev	-4249.96789
PM7_Electronic_Energy_ev	-32691.72172
PM7_Dipole_Debye	5.50826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	348.19
PM7_COSMO_Volue_cubic_ang	418.86
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.948813414331763
OPENEYE_Name	(~{E})-3-(3-hydroxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(c(c1)O)OC)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)O)OC)/c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H19NO5/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10,21H,1-4H3
InChI_3D	1S/C19H19NO5/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10,21H,1-4H3/b14-7-
AuxInfo	1/0/N:16,17,18,19,2,3,14,4,5,6,1,7,8,15,10,9,11,12,13,20,21,22,23,24,25/E:(2,3)(9,10)(17,18)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;s7;s1s8w14;;;;;t1;s10;s9s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:.8646,-1.5025,0;;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.3886,3.3732,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-.0022,-2.0012,0;0,3.0104,0;-2.3856,2.3732,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;.433,3.2604,0;
Duplicates	CHEMBL103062;CHEMBL3741272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103062.sdf