CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180151 (96072)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey XPHACJZIOXWENC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.4379

PSA 58.92

MR 74.7568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.46191

PM7_Total_Energy_ev -3361.76689

PM7_Electronic_Energy_ev -22524.74713

PM7_Dipole_Debye 3.79435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 293.61

PM7_COSMO_Volue_cubic_ang 320.21

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.1479857206604196

OPENEYE_Name (2~{R},3~{S})-2-(4-hydroxyphenyl)-7-methoxy-chroman-3-ol

SMILES c1cc(ccc1C2C(Cc3ccc(cc3O2)OC)O)O

Canonical_SMILES COc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(cc1)O

InChI 1/C16H16O4/c1-19-13-7-4-11-8-14(18)16(20-15(11)9-13)10-2-5-12(17)6-3-10/h2-7,9,14,16-18H,8H2,1H3

InChI_3D 1S/C16H16O4/c1-19-13-7-4-11-8-14(18)16(20-15(11)9-13)10-2-5-12(17)6-3-10/h2-7,9,14,16-18H,8H2,1H3/t14-,16+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,13,7,8,9,11,12,15,10,14,18,19,20,17/E:(2,3)(5,6)/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8;s13s14;;s10s14;s11;s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s16;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;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;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8705,2.5031,0;2.6052,1.5109,0;4.8591,4.7683,0;5.2002,.2965,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.5388,5.1521,0;5.5207,-.0873,0;

Duplicates ChEBI180151

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180151.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	XPHACJZIOXWENC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.4379
PSA	58.92
MR	74.7568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.46191
PM7_Total_Energy_ev	-3361.76689
PM7_Electronic_Energy_ev	-22524.74713
PM7_Dipole_Debye	3.79435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	293.61
PM7_COSMO_Volue_cubic_ang	320.21
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.1479857206604196
OPENEYE_Name	(2~{R},3~{S})-2-(4-hydroxyphenyl)-7-methoxy-chroman-3-ol
SMILES	c1cc(ccc1C2C(Cc3ccc(cc3O2)OC)O)O
Canonical_SMILES	COc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(cc1)O
InChI	1/C16H16O4/c1-19-13-7-4-11-8-14(18)16(20-15(11)9-13)10-2-5-12(17)6-3-10/h2-7,9,14,16-18H,8H2,1H3
InChI_3D	1S/C16H16O4/c1-19-13-7-4-11-8-14(18)16(20-15(11)9-13)10-2-5-12(17)6-3-10/h2-7,9,14,16-18H,8H2,1H3/t14-,16+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,13,7,8,9,11,12,15,10,14,18,19,20,17/E:(2,3)(5,6)/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8;s13s14;;s10s14;s11;s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s16;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;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;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8705,2.5031,0;2.6052,1.5109,0;4.8591,4.7683,0;5.2002,.2965,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.5388,5.1521,0;5.5207,-.0873,0;
Duplicates	ChEBI180151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180151.sdf