CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195310 (108444)

Formula C₁₇H₂₀O₃

MW 272.34

InChIKey HBUJATCJXGLELF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.4976

PSA 27.69

MR 80.178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.47661

PM7_Total_Energy_ev -3242.75766

PM7_Electronic_Energy_ev -23724.25636

PM7_Dipole_Debye 3.34278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 294.31

PM7_COSMO_Volue_cubic_ang 355.28

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.0811624137150617

OPENEYE_Name 1,2-dimethoxy-4-[2-(3-methoxyphenyl)ethyl]benzene

SMILES c1cc(cc(c1)OC)CCc2ccc(c(c2)OC)OC

Canonical_SMILES COc1cccc(c1)CCc1ccc(c(c1)OC)OC

InChI 1/C17H20O3/c1-18-15-6-4-5-13(11-15)7-8-14-9-10-16(19-2)17(12-14)20-3/h4-6,9-12H,7-8H2,1-3H3

InChI_3D 1S/C17H20O3/c1-18-15-6-4-5-13(11-15)7-8-14-9-10-16(19-2)17(12-14)20-3/h4-6,9-12H,7-8H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,4,16,17,3,5,6,7,8,9,10,11,12,18,19,20/rA:40nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;s8;s9s16;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;;4.3309,-.5088,0;-.8675,1.5027,0;5.1984,-1.0063,0;.8675,1.5027,0;3.4634,-2.0115,0;.8675,.4975,0;3.4634,-1.0063,0;0,2.0104,0;5.1984,-2.0115,0;4.3309,-2.5192,0;-.866,3.5104,0;6.9304,-2.0064,0;5.1969,-4.0192,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;6.0659,-2.5089,0;4.3309,-3.5192,0;-1.3001,.2469,0;0,-.5,0;4.3309,-.0088,0;-1.3012,1.7514,0;5.631,-.7556,0;1.3012,1.7514,0;3.0297,-2.2602,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;6.6792,-1.5741,0;7.1817,-2.4386,0;7.3627,-1.7551,0;5.4469,-3.5862,0;4.9469,-4.4522,0;5.6299,-4.2692,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates ChEBI195310

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195310.sdf

Formula	C₁₇H₂₀O₃
MW	272.34
InChIKey	HBUJATCJXGLELF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.4976
PSA	27.69
MR	80.178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.47661
PM7_Total_Energy_ev	-3242.75766
PM7_Electronic_Energy_ev	-23724.25636
PM7_Dipole_Debye	3.34278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	294.31
PM7_COSMO_Volue_cubic_ang	355.28
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.0811624137150617
OPENEYE_Name	1,2-dimethoxy-4-[2-(3-methoxyphenyl)ethyl]benzene
SMILES	c1cc(cc(c1)OC)CCc2ccc(c(c2)OC)OC
Canonical_SMILES	COc1cccc(c1)CCc1ccc(c(c1)OC)OC
InChI	1/C17H20O3/c1-18-15-6-4-5-13(11-15)7-8-14-9-10-16(19-2)17(12-14)20-3/h4-6,9-12H,7-8H2,1-3H3
InChI_3D	1S/C17H20O3/c1-18-15-6-4-5-13(11-15)7-8-14-9-10-16(19-2)17(12-14)20-3/h4-6,9-12H,7-8H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,4,16,17,3,5,6,7,8,9,10,11,12,18,19,20/rA:40nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;s8;s9s16;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;;4.3309,-.5088,0;-.8675,1.5027,0;5.1984,-1.0063,0;.8675,1.5027,0;3.4634,-2.0115,0;.8675,.4975,0;3.4634,-1.0063,0;0,2.0104,0;5.1984,-2.0115,0;4.3309,-2.5192,0;-.866,3.5104,0;6.9304,-2.0064,0;5.1969,-4.0192,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;6.0659,-2.5089,0;4.3309,-3.5192,0;-1.3001,.2469,0;0,-.5,0;4.3309,-.0088,0;-1.3012,1.7514,0;5.631,-.7556,0;1.3012,1.7514,0;3.0297,-2.2602,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;6.6792,-1.5741,0;7.1817,-2.4386,0;7.3627,-1.7551,0;5.4469,-3.5862,0;4.9469,-4.4522,0;5.6299,-4.2692,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	ChEBI195310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195310.sdf