CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109860 (10627)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey VLLUXNYOVSHCHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -97.74747

PM7_Total_Energy_ev -3510.62794

PM7_Electronic_Energy_ev -23154.88721

PM7_Dipole_Debye 0.62651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 329.48

PM7_COSMO_Volue_cubic_ang 348.75

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.4745544495006953

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

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

Canonical_SMILES COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)O

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

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

AuxInfo 1/0/N:16,15,17,13,14,1,2,4,5,3,6,7,8,10,11,9,12,18,20,19,21/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;;;s10;s9s15;s11s16;s12s17;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;6.0792,1.4913,0;.866,3.5104,0;4.3236,-2.5113,0;-2.3856,2.3732,0;6.0763,.4913,0;0,3.0104,0;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;5.5792,1.4928,0;6.5792,1.4899,0;6.0806,1.9913,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7556,-2.7632,0;

Duplicates CHEMBL109860

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109860.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	VLLUXNYOVSHCHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-97.74747
PM7_Total_Energy_ev	-3510.62794
PM7_Electronic_Energy_ev	-23154.88721
PM7_Dipole_Debye	0.62651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	329.48
PM7_COSMO_Volue_cubic_ang	348.75
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.4745544495006953
OPENEYE_Name	3-[(~{E})-2-(3,4-dimethoxyphenyl)vinyl]-5-methoxy-phenol
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)OC)O)OC)OC
Canonical_SMILES	COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)O
InChI	1/C17H18O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h4-11,18H,1-3H3
InChI_3D	1S/C17H18O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+
AuxInfo	1/0/N:16,15,17,13,14,1,2,4,5,3,6,7,8,10,11,9,12,18,20,19,21/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;;;s10;s9s15;s11s16;s12s17;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;6.0792,1.4913,0;.866,3.5104,0;4.3236,-2.5113,0;-2.3856,2.3732,0;6.0763,.4913,0;0,3.0104,0;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;5.5792,1.4928,0;6.5792,1.4899,0;6.0806,1.9913,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7556,-2.7632,0;
Duplicates	CHEMBL109860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109860.sdf