CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187260_s0 (101699)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey XCMICCXLNOOUBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.2696

PSA 57.15

MR 85.7178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.54029

PM7_Total_Energy_ev -3956.38305

PM7_Electronic_Energy_ev -28775.09829

PM7_Dipole_Debye 4.29599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 338.83

PM7_COSMO_Volue_cubic_ang 372.88

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.0816498124241423

OPENEYE_Name (2~{R},4~{S})-5,7-dimethoxy-2-(4-methoxyphenyl)chroman-4-ol

SMILES c1cc(ccc1C2CC(c3c(cc(cc3OC)OC)O2)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1C[C@H](O)c2c(O1)cc(cc2OC)OC

InChI 1/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3

InChI_3D 1S/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3/t14-,15+/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,6,5,13,7,10,11,15,14,12,9,8,20,21,22,23,19/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7s13;s8s13;;;;s9s14;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;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;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.2184,5.536,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;3.7232,-1.8474,0;4.8591,4.7683,0;-.8675,1.5031,0;.8671,-2.2478,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.5507,-2.3167,0;

Duplicates ChEBI187260_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187260_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187260_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187260_s0.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	XCMICCXLNOOUBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.2696
PSA	57.15
MR	85.7178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.54029
PM7_Total_Energy_ev	-3956.38305
PM7_Electronic_Energy_ev	-28775.09829
PM7_Dipole_Debye	4.29599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	338.83
PM7_COSMO_Volue_cubic_ang	372.88
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.0816498124241423
OPENEYE_Name	(2~{R},4~{S})-5,7-dimethoxy-2-(4-methoxyphenyl)chroman-4-ol
SMILES	c1cc(ccc1C2CC(c3c(cc(cc3OC)OC)O2)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1C[C@H](O)c2c(O1)cc(cc2OC)OC
InChI	1/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3
InChI_3D	1S/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3/t14-,15+/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,6,5,13,7,10,11,15,14,12,9,8,20,21,22,23,19/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7s13;s8s13;;;;s9s14;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;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;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.2184,5.536,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;3.7232,-1.8474,0;4.8591,4.7683,0;-.8675,1.5031,0;.8671,-2.2478,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.5507,-2.3167,0;
Duplicates	ChEBI187260_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187260_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187260_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187260_s0.sdf