CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178249 (94384)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey QLOCJYGIPSLTMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

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 2.95

logP 3.7841

PSA 47.92

MR 85.053

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.99024

PM7_Total_Energy_ev -3661.48351

PM7_Electronic_Energy_ev -26743.91986

PM7_Dipole_Debye 2.91624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 325.13

PM7_COSMO_Volue_cubic_ang 363.74

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.1831190144119015

OPENEYE_Name 4-[(2~{S})-5,7-dimethoxy-8-methyl-chroman-2-yl]phenol

SMILES c1cc(ccc1C2CCc3c(c(c(cc3OC)OC)C)O2)O

Canonical_SMILES COc1cc(OC)c2c(c1C)O[C@@H](CC2)c1ccc(cc1)O

InChI 1/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3

InChI_3D 1S/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:16,18,17,1,2,3,4,13,14,5,8,6,10,7,15,12,11,9,20,22,21,19/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s7;s13;s6s14;s8;;;s9s15;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;1.7329,-2.7483,0;-2.3827,1.3736,0;2.6052,1.5109,0;4.8591,4.7683,0;.8671,-2.2478,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.5388,5.1521,0;

Duplicates ChEBI178249

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178249.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	QLOCJYGIPSLTMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
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	2.95
logP	3.7841
PSA	47.92
MR	85.053
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.99024
PM7_Total_Energy_ev	-3661.48351
PM7_Electronic_Energy_ev	-26743.91986
PM7_Dipole_Debye	2.91624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	325.13
PM7_COSMO_Volue_cubic_ang	363.74
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.1831190144119015
OPENEYE_Name	4-[(2~{S})-5,7-dimethoxy-8-methyl-chroman-2-yl]phenol
SMILES	c1cc(ccc1C2CCc3c(c(c(cc3OC)OC)C)O2)O
Canonical_SMILES	COc1cc(OC)c2c(c1C)O[C@@H](CC2)c1ccc(cc1)O
InChI	1/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3
InChI_3D	1S/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:16,18,17,1,2,3,4,13,14,5,8,6,10,7,15,12,11,9,20,22,21,19/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s7;s13;s6s14;s8;;;s9s15;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;1.7329,-2.7483,0;-2.3827,1.3736,0;2.6052,1.5109,0;4.8591,4.7683,0;.8671,-2.2478,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.5388,5.1521,0;
Duplicates	ChEBI178249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178249.sdf