CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8630 (3878)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey VLEUZFDZJKSGMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.5798

PSA 38.69

MR 76.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.63006

PM7_Total_Energy_ev -3065.9234

PM7_Electronic_Energy_ev -19274.95198

PM7_Dipole_Debye 3.41012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 301.73

PM7_COSMO_Volue_cubic_ang 318.62

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.537932950191571

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

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)O

Canonical_SMILES COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC

InChI 1/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3

InChI_3D 1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

AuxInfo 1/0/N:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;.874,-5.4988,0;-3.4723,-4.0115,0;0,3.0104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-.433,3.2604,0;

Duplicates ChEBI8630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8630.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	VLEUZFDZJKSGMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.5798
PSA	38.69
MR	76.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.63006
PM7_Total_Energy_ev	-3065.9234
PM7_Electronic_Energy_ev	-19274.95198
PM7_Dipole_Debye	3.41012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	301.73
PM7_COSMO_Volue_cubic_ang	318.62
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.537932950191571
OPENEYE_Name	4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenol
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)O
Canonical_SMILES	COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC
InChI	1/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3
InChI_3D	1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
AuxInfo	1/0/N:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;.874,-5.4988,0;-3.4723,-4.0115,0;0,3.0104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-.433,3.2604,0;
Duplicates	ChEBI8630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8630.sdf