CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191116 (104980)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey UQIWTPQGJCCTPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.5884

PSA 47.92

MR 83.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.62345

PM7_Total_Energy_ev -3510.53011

PM7_Electronic_Energy_ev -24546.37775

PM7_Dipole_Debye 1.82416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 310.82

PM7_COSMO_Volue_cubic_ang 355.12

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.364489805825243

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

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

Canonical_SMILES COc1cc(/C=Cc2ccc(c(c2)O)OC)cc(c1)OC

InChI 1/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3

InChI_3D 1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4-

AuxInfo 1/0/N:16,17,15,13,14,1,2,4,5,3,6,7,8,10,11,12,9,18,20,21,19/E:(1,2)(8,9)(14,15)(19,20)/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;;;s12;s9s15;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;5.2,-1.0113,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-2.3886,3.3732,0;5.1875,-3.0151,0;6.0792,1.4913,0;0,3.0104,0;-2.3856,2.3732,0;4.3236,-2.5113,0;6.0763,.4913,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;5.6315,-1.2638,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.4394,-2.5832,0;4.9356,-3.447,0;5.6194,-3.267,0;5.5792,1.4928,0;6.5792,1.4899,0;6.0806,1.9913,0;.433,3.2604,0;

Duplicates ChEBI191116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191116.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	UQIWTPQGJCCTPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.5884
PSA	47.92
MR	83.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.62345
PM7_Total_Energy_ev	-3510.53011
PM7_Electronic_Energy_ev	-24546.37775
PM7_Dipole_Debye	1.82416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	310.82
PM7_COSMO_Volue_cubic_ang	355.12
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.364489805825243
OPENEYE_Name	5-[(~{Z})-2-(3,5-dimethoxyphenyl)vinyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)OC)OC)O)OC
Canonical_SMILES	COc1cc(/C=Cc2ccc(c(c2)O)OC)cc(c1)OC
InChI	1/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3
InChI_3D	1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4-
AuxInfo	1/0/N:16,17,15,13,14,1,2,4,5,3,6,7,8,10,11,12,9,18,20,21,19/E:(1,2)(8,9)(14,15)(19,20)/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;;;s12;s9s15;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;5.2,-1.0113,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-2.3886,3.3732,0;5.1875,-3.0151,0;6.0792,1.4913,0;0,3.0104,0;-2.3856,2.3732,0;4.3236,-2.5113,0;6.0763,.4913,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;5.6315,-1.2638,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.4394,-2.5832,0;4.9356,-3.447,0;5.6194,-3.267,0;5.5792,1.4928,0;6.5792,1.4899,0;6.0806,1.9913,0;.433,3.2604,0;
Duplicates	ChEBI191116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191116.sdf