CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194000_s0 (107339)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey CZMDVCYSTCWOOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.6923

PSA 69.92

MR 55.4528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.2993

PM7_Total_Energy_ev -2721.92431

PM7_Electronic_Energy_ev -16612.89954

PM7_Dipole_Debye 2.20357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 225.83

PM7_COSMO_Volue_cubic_ang 244.4

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 2.293057102763385

OPENEYE_Name (4~{S})-2,2-dimethylchromane-4,5,7-triol

SMILES c1c2c(c(cc1O)O)C(CC(O2)(C)C)O

Canonical_SMILES Oc1cc2OC(C)(C)C[C@@H](c2c(c1)O)O

InChI 1/C11H14O4/c1-11(2)5-8(14)10-7(13)3-6(12)4-9(10)15-11/h3-4,8,12-14H,5H2,1-2H3

InChI_3D 1S/C11H14O4/c1-11(2)5-8(14)10-7(13)3-6(12)4-9(10)15-11/h3-4,8,12-14H,5H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:10,11,2,1,7,5,6,8,4,3,9,13,14,15,12/E:(1,2)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;s7;s9;s9;s4s9;s5;s6;s8;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7232,-1.8474,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5507,-2.3167,0;

Duplicates ChEBI194000_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194000_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194000_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194000_s0.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	CZMDVCYSTCWOOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.6923
PSA	69.92
MR	55.4528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.2993
PM7_Total_Energy_ev	-2721.92431
PM7_Electronic_Energy_ev	-16612.89954
PM7_Dipole_Debye	2.20357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	225.83
PM7_COSMO_Volue_cubic_ang	244.4
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	2.293057102763385
OPENEYE_Name	(4~{S})-2,2-dimethylchromane-4,5,7-triol
SMILES	c1c2c(c(cc1O)O)C(CC(O2)(C)C)O
Canonical_SMILES	Oc1cc2OC(C)(C)C[C@@H](c2c(c1)O)O
InChI	1/C11H14O4/c1-11(2)5-8(14)10-7(13)3-6(12)4-9(10)15-11/h3-4,8,12-14H,5H2,1-2H3
InChI_3D	1S/C11H14O4/c1-11(2)5-8(14)10-7(13)3-6(12)4-9(10)15-11/h3-4,8,12-14H,5H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:10,11,2,1,7,5,6,8,4,3,9,13,14,15,12/E:(1,2)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;s7;s9;s9;s4s9;s5;s6;s8;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7232,-1.8474,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5507,-2.3167,0;
Duplicates	ChEBI194000_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194000_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194000_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194000_s0.sdf