CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9971 (4576)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey XRVFNNUXNVWYTI-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 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.8251

PSA 58.92

MR 75.618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.85313

PM7_Total_Energy_ev -3362.04816

PM7_Electronic_Energy_ev -22362.24049

PM7_Dipole_Debye 4.43042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 289.99

PM7_COSMO_Volue_cubic_ang 316.32

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.277756734788667

OPENEYE_Name (3~{S})-3-(2-hydroxy-4-methoxy-phenyl)chroman-7-ol

SMILES c1cc(cc2c1CC(CO2)c3ccc(cc3O)OC)O

Canonical_SMILES COc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc(c2)O

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

InChI_3D 1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:16,1,3,4,2,13,5,6,14,7,15,10,11,8,12,9,18,19,20,17/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;s9s14;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;4.8044,1.1127,0;;5.7896,1.2842,0;.868,1.5138,0;6.0921,-.4243,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;6.4352,.5205,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0641,-.0683,0;2.6052,1.5109,0;-.8675,1.5031,0;4.7621,-1.5454,0;7.4196,.6963,0;.8677,-.9978,0;4.4833,1.496,0;-.4327,-.2506,0;5.9603,1.7542,0;.8678,2.0138,0;6.4149,-.8062,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6818,-.3906,0;8.4464,.2539,0;8.3863,-.4507,0;-1.2998,1.2518,0;4.2697,-1.6326,0;

Duplicates ChEBI9971;ChEBI69088_s0;ChEBI80392

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9971.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	XRVFNNUXNVWYTI-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	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.8251
PSA	58.92
MR	75.618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.85313
PM7_Total_Energy_ev	-3362.04816
PM7_Electronic_Energy_ev	-22362.24049
PM7_Dipole_Debye	4.43042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	289.99
PM7_COSMO_Volue_cubic_ang	316.32
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.277756734788667
OPENEYE_Name	(3~{S})-3-(2-hydroxy-4-methoxy-phenyl)chroman-7-ol
SMILES	c1cc(cc2c1CC(CO2)c3ccc(cc3O)OC)O
Canonical_SMILES	COc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc(c2)O
InChI	1/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3
InChI_3D	1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:16,1,3,4,2,13,5,6,14,7,15,10,11,8,12,9,18,19,20,17/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;s9s14;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;4.8044,1.1127,0;;5.7896,1.2842,0;.868,1.5138,0;6.0921,-.4243,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;6.4352,.5205,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0641,-.0683,0;2.6052,1.5109,0;-.8675,1.5031,0;4.7621,-1.5454,0;7.4196,.6963,0;.8677,-.9978,0;4.4833,1.496,0;-.4327,-.2506,0;5.9603,1.7542,0;.8678,2.0138,0;6.4149,-.8062,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6818,-.3906,0;8.4464,.2539,0;8.3863,-.4507,0;-1.2998,1.2518,0;4.2697,-1.6326,0;
Duplicates	ChEBI9971;ChEBI69088_s0;ChEBI80392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9971.sdf