CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187161 (101602)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey BXJVXSUYCLJDOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.5096

PSA 68.15

MR 85.121

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.75349

PM7_Total_Energy_ev -3929.76582

PM7_Electronic_Energy_ev -28548.29871

PM7_Dipole_Debye 2.36947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 319.02

PM7_COSMO_Volue_cubic_ang 357.35

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.352926132235408

OPENEYE_Name (2~{S})-2-(6-hydroxy-1,3-benzodioxol-5-yl)-6,8-dimethyl-chroman-7-ol

SMILES c1c2c(c(c(c1C)O)C)OC(CC2)c3cc4c(cc3O)OCO4

Canonical_SMILES Oc1cc2OCOc2cc1[C@@H]1CCc2c(O1)c(C)c(c(c2)C)O

InChI 1/C18H18O5/c1-9-5-11-3-4-14(23-18(11)10(2)17(9)20)12-6-15-16(7-13(12)19)22-8-21-15/h5-7,14,19-20H,3-4,8H2,1-2H3

InChI_3D 1S/C18H18O5/c1-9-5-11-3-4-14(23-18(11)10(2)17(9)20)12-6-15-16(7-13(12)19)22-8-21-15/h5-7,14,19-20H,3-4,8H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:17,18,13,14,1,2,3,15,6,7,4,5,11,16,8,9,12,10,22,23,19,20,21/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;;s2;s3d8;s4d7;d3s5;d6s7;s4;s13;;s5s14;s6;s7;s8s15;s9s15;s10s16;s11;s12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:.868,-.4978,0;3.1753,2.7124,0;5.1583,3.0506,0;1.736,-.0012,0;3.8219,1.9422,0;;.868,1.5138,0;3.5301,3.6535,0;4.5228,3.8228,0;1.7374,1.0057,0;4.8134,2.1113,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.7659,5.2659,0;3.4774,1.0034,0;-1.5143,-.8772,0;.8676,2.5138,0;3.0624,4.5453,0;4.6686,4.8193,0;2.6052,1.5109,0;5.453,1.3426,0;-.8675,1.5031,0;.8677,-.9978,0;2.6824,2.6283,0;5.6512,3.1344,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.3736,5.5759,0;4.0332,5.6884,0;3.9696,.9156,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;5.9458,1.4273,0;-1.2998,1.2518,0;

Duplicates ChEBI187161

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187161.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	BXJVXSUYCLJDOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.5096
PSA	68.15
MR	85.121
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.75349
PM7_Total_Energy_ev	-3929.76582
PM7_Electronic_Energy_ev	-28548.29871
PM7_Dipole_Debye	2.36947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	319.02
PM7_COSMO_Volue_cubic_ang	357.35
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.352926132235408
OPENEYE_Name	(2~{S})-2-(6-hydroxy-1,3-benzodioxol-5-yl)-6,8-dimethyl-chroman-7-ol
SMILES	c1c2c(c(c(c1C)O)C)OC(CC2)c3cc4c(cc3O)OCO4
Canonical_SMILES	Oc1cc2OCOc2cc1[C@@H]1CCc2c(O1)c(C)c(c(c2)C)O
InChI	1/C18H18O5/c1-9-5-11-3-4-14(23-18(11)10(2)17(9)20)12-6-15-16(7-13(12)19)22-8-21-15/h5-7,14,19-20H,3-4,8H2,1-2H3
InChI_3D	1S/C18H18O5/c1-9-5-11-3-4-14(23-18(11)10(2)17(9)20)12-6-15-16(7-13(12)19)22-8-21-15/h5-7,14,19-20H,3-4,8H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:17,18,13,14,1,2,3,15,6,7,4,5,11,16,8,9,12,10,22,23,19,20,21/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;;s2;s3d8;s4d7;d3s5;d6s7;s4;s13;;s5s14;s6;s7;s8s15;s9s15;s10s16;s11;s12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:.868,-.4978,0;3.1753,2.7124,0;5.1583,3.0506,0;1.736,-.0012,0;3.8219,1.9422,0;;.868,1.5138,0;3.5301,3.6535,0;4.5228,3.8228,0;1.7374,1.0057,0;4.8134,2.1113,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.7659,5.2659,0;3.4774,1.0034,0;-1.5143,-.8772,0;.8676,2.5138,0;3.0624,4.5453,0;4.6686,4.8193,0;2.6052,1.5109,0;5.453,1.3426,0;-.8675,1.5031,0;.8677,-.9978,0;2.6824,2.6283,0;5.6512,3.1344,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.3736,5.5759,0;4.0332,5.6884,0;3.9696,.9156,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;5.9458,1.4273,0;-1.2998,1.2518,0;
Duplicates	ChEBI187161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187161.sdf