CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185008 (99689)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey PSCVPMJLJOIQKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

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 1.96

logP 2.7463

PSA 58.92

MR 79.7228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.56702

PM7_Total_Energy_ev -3511.65022

PM7_Electronic_Energy_ev -24859.12708

PM7_Dipole_Debye 2.98926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 306.96

PM7_COSMO_Volue_cubic_ang 340.85

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.133434056137122

OPENEYE_Name (2~{R},3~{R})-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-chroman-3-ol

SMILES c1cc(ccc1C2C(Cc3ccc(c(c3O2)C)OC)O)O

Canonical_SMILES COc1ccc2c(c1C)O[C@@H]([C@@H](C2)O)c1ccc(cc1)O

InChI 1/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3

InChI_3D 1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,13,9,7,8,11,15,12,10,14,19,20,21,18/E:(3,4)(6,7)/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s8;s7;s13s14;s9;;s10s14;s11;s15;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;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;.8676,2.5138,0;-1.732,1.0005,0;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;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.5388,5.1521,0;5.5207,-.0873,0;

Duplicates ChEBI185008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185008.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	PSCVPMJLJOIQKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
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	1.96
logP	2.7463
PSA	58.92
MR	79.7228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.56702
PM7_Total_Energy_ev	-3511.65022
PM7_Electronic_Energy_ev	-24859.12708
PM7_Dipole_Debye	2.98926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	306.96
PM7_COSMO_Volue_cubic_ang	340.85
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.133434056137122
OPENEYE_Name	(2~{R},3~{R})-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-chroman-3-ol
SMILES	c1cc(ccc1C2C(Cc3ccc(c(c3O2)C)OC)O)O
Canonical_SMILES	COc1ccc2c(c1C)O[C@@H]([C@@H](C2)O)c1ccc(cc1)O
InChI	1/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3
InChI_3D	1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,13,9,7,8,11,15,12,10,14,19,20,21,18/E:(3,4)(6,7)/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s8;s7;s13s14;s9;;s10s14;s11;s15;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;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;.8676,2.5138,0;-1.732,1.0005,0;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;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.5388,5.1521,0;5.5207,-.0873,0;
Duplicates	ChEBI185008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185008.sdf