CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14680 (11970)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey HVXBOLULGPECHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.597

PSA 57.15

MR 89.803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.78932

PM7_Total_Energy_ev -3955.02715

PM7_Electronic_Energy_ev -29548.41203

PM7_Dipole_Debye 2.05699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 327.89

PM7_COSMO_Volue_cubic_ang 384.95

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.3977278113663845

OPENEYE_Name 2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenol

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)O)OC

Canonical_SMILES COc1cc(/C=Cc2ccc(c(c2)O)OC)cc(c1OC)OC

InChI 1/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3

InChI_3D 1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-

AuxInfo 1/0/N:15,16,17,18,13,14,1,2,3,4,5,6,7,9,8,10,11,12,19,20,21,22,23/E:(2,3)(10,11)(16,17)(21,22)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;s7w13;;;;;s9;s8s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;-.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;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;1.298,-1.2531,0;-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 DB14680

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14680.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14680.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14680.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	HVXBOLULGPECHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.597
PSA	57.15
MR	89.803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.78932
PM7_Total_Energy_ev	-3955.02715
PM7_Electronic_Energy_ev	-29548.41203
PM7_Dipole_Debye	2.05699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	327.89
PM7_COSMO_Volue_cubic_ang	384.95
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.3977278113663845
OPENEYE_Name	2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenol
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)O)OC
Canonical_SMILES	COc1cc(/C=Cc2ccc(c(c2)O)OC)cc(c1OC)OC
InChI	1/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3
InChI_3D	1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
AuxInfo	1/0/N:15,16,17,18,13,14,1,2,3,4,5,6,7,9,8,10,11,12,19,20,21,22,23/E:(2,3)(10,11)(16,17)(21,22)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;s7w13;;;;;s9;s8s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;-.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;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;1.298,-1.2531,0;-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	DB14680
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14680.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14680.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14680.sdf