CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186507 (101029)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey XFWQJKIQUYCNBC-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 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4843

PSA 57.15

MR 86.579

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.51518

PM7_Total_Energy_ev -3956.23577

PM7_Electronic_Energy_ev -28675.27564

PM7_Dipole_Debye 4.34832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 342.36

PM7_COSMO_Volue_cubic_ang 370.21

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.1189352924145917

OPENEYE_Name 4-[(2~{S})-5,7-dimethoxychroman-2-yl]-2-methoxy-phenol

SMILES c1cc(c(cc1C2CCc3c(cc(cc3OC)OC)O2)OC)O

Canonical_SMILES COc1cc2O[C@@H](CCc2c(c1)OC)c1ccc(c(c1)OC)O

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

InChI_3D 1S/C18H20O5/c1-20-12-9-16(21-2)13-5-7-15(23-17(13)10-12)11-4-6-14(19)18(8-11)22-3/h4,6,8-10,15,19H,5,7H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:17,18,16,1,13,2,14,3,5,4,6,11,7,9,15,12,8,10,20,22,23,21,19/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;;;;s8s15;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.4908,4.1693,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8671,-2.2478,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;-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;4.5313,5.1473,0;

Duplicates ChEBI186507

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186507.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	XFWQJKIQUYCNBC-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	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4843
PSA	57.15
MR	86.579
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.51518
PM7_Total_Energy_ev	-3956.23577
PM7_Electronic_Energy_ev	-28675.27564
PM7_Dipole_Debye	4.34832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	342.36
PM7_COSMO_Volue_cubic_ang	370.21
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.1189352924145917
OPENEYE_Name	4-[(2~{S})-5,7-dimethoxychroman-2-yl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C2CCc3c(cc(cc3OC)OC)O2)OC)O
Canonical_SMILES	COc1cc2O[C@@H](CCc2c(c1)OC)c1ccc(c(c1)OC)O
InChI	1/C18H20O5/c1-20-12-9-16(21-2)13-5-7-15(23-17(13)10-12)11-4-6-14(19)18(8-11)22-3/h4,6,8-10,15,19H,5,7H2,1-3H3
InChI_3D	1S/C18H20O5/c1-20-12-9-16(21-2)13-5-7-15(23-17(13)10-12)11-4-6-14(19)18(8-11)22-3/h4,6,8-10,15,19H,5,7H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:17,18,16,1,13,2,14,3,5,4,6,11,7,9,15,12,8,10,20,22,23,21,19/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;;;;s8s15;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.4908,4.1693,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8671,-2.2478,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;-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;4.5313,5.1473,0;
Duplicates	ChEBI186507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186507.sdf