CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178248 (94383)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey NKFNPUQSPATHPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 3.56

logP 3.7359

PSA 47.92

MR 86.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.28297

PM7_Total_Energy_ev -3659.88242

PM7_Electronic_Energy_ev -27417.38524

PM7_Dipole_Debye 2.24196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 325.44

PM7_COSMO_Volue_cubic_ang 379.2

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.0795

PM7_Electronigativity_ev 4.0795

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.0096993418669244

OPENEYE_Name 2-[(1~{R})-1-(2,4,5-trimethoxyphenyl)allyl]phenol

SMILES c1ccc(c(c1)C(c2cc(c(cc2OC)OC)OC)C=C)O

Canonical_SMILES C=C[C@H](c1ccccc1O)c1cc(OC)c(cc1OC)OC

InChI 1/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3

InChI_3D 1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1

AuxInfo 1/0/N:13,16,15,17,14,1,2,3,4,5,6,18,7,8,9,11,10,12,19,21,20,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;d13;;;;s7s8s14;s9;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.7668,2.7387,0;4.7758,4.7438,0;.8675,1.5027,0;3.9037,3.2438,0;0,2.0104,0;5.6389,3.2387,0;3.9038,4.2438,0;5.6478,4.2438,0;2.3805,.6412,0;2.8831,1.5057,0;6.496,1.7336,0;3.04,5.7451,0;7.3798,4.2387,0;2.3856,2.3732,0;0,3.0104,0;6.5019,2.7336,0;3.0385,4.7451,0;6.5153,4.7413,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7646,2.2387,0;4.7758,5.2438,0;2.6292,.2074,0;1.8805,.6427,0;3.3831,1.5043,0;5.996,1.7366,0;6.996,1.7307,0;6.4931,1.2336,0;3.54,5.7443,0;2.54,5.7458,0;3.0408,6.2451,0;7.1285,3.8064,0;7.6311,4.671,0;7.8121,3.9874,0;2.1369,2.807,0;-.433,3.2604,0;

Duplicates ChEBI178248

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178248.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	NKFNPUQSPATHPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	3.56
logP	3.7359
PSA	47.92
MR	86.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.28297
PM7_Total_Energy_ev	-3659.88242
PM7_Electronic_Energy_ev	-27417.38524
PM7_Dipole_Debye	2.24196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	325.44
PM7_COSMO_Volue_cubic_ang	379.2
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.0795
PM7_Electronigativity_ev	4.0795
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.0096993418669244
OPENEYE_Name	2-[(1~{R})-1-(2,4,5-trimethoxyphenyl)allyl]phenol
SMILES	c1ccc(c(c1)C(c2cc(c(cc2OC)OC)OC)C=C)O
Canonical_SMILES	C=C[C@H](c1ccccc1O)c1cc(OC)c(cc1OC)OC
InChI	1/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3
InChI_3D	1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1
AuxInfo	1/0/N:13,16,15,17,14,1,2,3,4,5,6,18,7,8,9,11,10,12,19,21,20,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;d13;;;;s7s8s14;s9;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.7668,2.7387,0;4.7758,4.7438,0;.8675,1.5027,0;3.9037,3.2438,0;0,2.0104,0;5.6389,3.2387,0;3.9038,4.2438,0;5.6478,4.2438,0;2.3805,.6412,0;2.8831,1.5057,0;6.496,1.7336,0;3.04,5.7451,0;7.3798,4.2387,0;2.3856,2.3732,0;0,3.0104,0;6.5019,2.7336,0;3.0385,4.7451,0;6.5153,4.7413,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7646,2.2387,0;4.7758,5.2438,0;2.6292,.2074,0;1.8805,.6427,0;3.3831,1.5043,0;5.996,1.7366,0;6.996,1.7307,0;6.4931,1.2336,0;3.54,5.7443,0;2.54,5.7458,0;3.0408,6.2451,0;7.1285,3.8064,0;7.6311,4.671,0;7.8121,3.9874,0;2.1369,2.807,0;-.433,3.2604,0;
Duplicates	ChEBI178248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178248.sdf