CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11674 (9378)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey ADFCQWZHKCXPAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.8165

PSA 49.69

MR 69.126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.85847

PM7_Total_Energy_ev -2917.1336

PM7_Electronic_Energy_ev -18430.78475

PM7_Dipole_Debye 2.26716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 262.31

PM7_COSMO_Volue_cubic_ang 284.69

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.368335944700461

OPENEYE_Name (3~{S})-3-(4-hydroxyphenyl)chroman-7-ol

SMILES c1cc(ccc1C2Cc3ccc(cc3OC2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O

InChI 1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2

InChI_3D 1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,14,8,9,15,11,12,10,17,18,16/E:(1,2)(4,5)/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;;s8s13s14;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s17;s18;/rC:5.5416,1.2364,0;5.8391,-.4729,0;.868,-.4978,0;6.5319,1.4088,0;6.8294,-.3005,0;;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;5.2205,1.6197,0;5.6663,-.9421,0;.8677,-.9978,0;6.7025,1.8788,0;7.1488,-.6852,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.338,1.2821,0;-1.2998,1.2518,0;

Duplicates DB11674

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11674.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11674.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11674.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	ADFCQWZHKCXPAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.8165
PSA	49.69
MR	69.126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.85847
PM7_Total_Energy_ev	-2917.1336
PM7_Electronic_Energy_ev	-18430.78475
PM7_Dipole_Debye	2.26716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	262.31
PM7_COSMO_Volue_cubic_ang	284.69
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.368335944700461
OPENEYE_Name	(3~{S})-3-(4-hydroxyphenyl)chroman-7-ol
SMILES	c1cc(ccc1C2Cc3ccc(cc3OC2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O
InChI	1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
InChI_3D	1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,14,8,9,15,11,12,10,17,18,16/E:(1,2)(4,5)/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;;s8s13s14;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s17;s18;/rC:5.5416,1.2364,0;5.8391,-.4729,0;.868,-.4978,0;6.5319,1.4088,0;6.8294,-.3005,0;;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;5.2205,1.6197,0;5.6663,-.9421,0;.8677,-.9978,0;6.7025,1.8788,0;7.1488,-.6852,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.338,1.2821,0;-1.2998,1.2518,0;
Duplicates	DB11674
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11674.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11674.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11674.sdf