CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191658_s0 (105432)

Formula C₁₈H₁₈O₄

MW 298.34

InChIKey AYMLHOROIXAYPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.173

PSA 58.92

MR 81.918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.86972

PM7_Total_Energy_ev -3634.43025

PM7_Electronic_Energy_ev -25931.67174

PM7_Dipole_Debye 3.29585

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 310.78

PM7_COSMO_Volue_cubic_ang 353.54

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.3455701715794106

OPENEYE_Name 4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-6-(4-hydroxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]phenol

SMILES c1cc(ccc1C2C3COC(C3CO2)c4ccc(cc4)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(cc1)O

InChI 1/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2

InChI_3D 1S/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2/t15-,16-,17+,18+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,17,18,15,16,21,22,19,20/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:40cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13s15;s14s16s17;s14s15;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;/rC:.2801,2.3143,0;1.1435,.8094,0;-3.3824,-2.2855,0;-4.2348,-.7743,0;1.152,2.8145,0;2.0154,1.3096,0;-4.258,-2.7793,0;-5.1103,-1.2682,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;;-3.084,.0206,0;2.8915,2.8123,0;-5.9973,-2.7645,0;-.1526,2.5648,0;1.1414,.3094,0;-2.9516,-2.5392,0;-4.2291,-.2743,0;1.1519,3.3145,0;2.447,1.0571,0;-4.2615,-3.2793,0;-5.5401,-1.0126,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;2.8928,3.3123,0;-6.0024,-3.2644,0;

Duplicates ChEBI191658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191658_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191658_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191658_s0.sdf

Formula	C₁₈H₁₈O₄
MW	298.34
InChIKey	AYMLHOROIXAYPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.173
PSA	58.92
MR	81.918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.86972
PM7_Total_Energy_ev	-3634.43025
PM7_Electronic_Energy_ev	-25931.67174
PM7_Dipole_Debye	3.29585
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	310.78
PM7_COSMO_Volue_cubic_ang	353.54
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.3455701715794106
OPENEYE_Name	4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-6-(4-hydroxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]phenol
SMILES	c1cc(ccc1C2C3COC(C3CO2)c4ccc(cc4)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(cc1)O
InChI	1/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2
InChI_3D	1S/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2/t15-,16-,17+,18+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,17,18,15,16,21,22,19,20/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:40cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13s15;s14s16s17;s14s15;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;/rC:.2801,2.3143,0;1.1435,.8094,0;-3.3824,-2.2855,0;-4.2348,-.7743,0;1.152,2.8145,0;2.0154,1.3096,0;-4.258,-2.7793,0;-5.1103,-1.2682,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;;-3.084,.0206,0;2.8915,2.8123,0;-5.9973,-2.7645,0;-.1526,2.5648,0;1.1414,.3094,0;-2.9516,-2.5392,0;-4.2291,-.2743,0;1.1519,3.3145,0;2.447,1.0571,0;-4.2615,-3.2793,0;-5.5401,-1.0126,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;2.8928,3.3123,0;-6.0024,-3.2644,0;
Duplicates	ChEBI191658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191658_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191658_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191658_s0.sdf