CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI109 (9)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey UUJBHSNXZMGYBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

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 2.66

logP 4.0007

PSA 58.92

MR 93.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.33602

PM7_Total_Energy_ev -3907.5953

PM7_Electronic_Energy_ev -29257.04374

PM7_Dipole_Debye 4.80906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 338.39

PM7_COSMO_Volue_cubic_ang 380.44

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.595234748657882

OPENEYE_Name 6-[(3~{R})-7-hydroxychroman-3-yl]-2,2-dimethyl-chromen-5-ol

SMILES c1cc2c(c(c1C3Cc4ccc(cc4OC3)O)O)C=CC(O2)(C)C

Canonical_SMILES Oc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C

InChI 1/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3

InChI_3D 1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:19,20,2,4,1,3,13,14,15,5,16,7,17,11,8,6,9,10,12,18,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;s1;s3d6;s5d7;s4d5;s6d8;s6;d13;s7;;s8s15s16;s14;s18;s18;s10s16;s9s18;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s24;/rC:0,1.0057,0;-3.7911,-2.2419,0;.868,1.5138,0;-4.7776,-2.0747,0;-4.486,-.3542,0;1.736,-.0012,0;-3.1481,-1.4761,0;;1.7374,1.0057,0;-3.4946,-.5307,0;-5.125,-1.1309,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.1614,-1.6478,0;-1.8609,.0683,0;-1.5143,-.8772,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.8548,.2432,0;2.6052,1.5109,0;-6.111,-.9638,0;.8675,-1.4978,0;-.4338,1.2544,0;-3.6186,-2.7113,0;.8678,2.0138,0;-5.097,-2.4593,0;-4.6589,.115,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7283,-1.8976,0;-2.3318,-2.1179,0;-1.8614,.5683,0;-1.3687,.1559,0;-1.1927,-1.26,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-6.4298,-1.3489,0;1.3004,-1.748,0;

Duplicates ChEBI109

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	UUJBHSNXZMGYBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
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	2.66
logP	4.0007
PSA	58.92
MR	93.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.33602
PM7_Total_Energy_ev	-3907.5953
PM7_Electronic_Energy_ev	-29257.04374
PM7_Dipole_Debye	4.80906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	338.39
PM7_COSMO_Volue_cubic_ang	380.44
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.595234748657882
OPENEYE_Name	6-[(3~{R})-7-hydroxychroman-3-yl]-2,2-dimethyl-chromen-5-ol
SMILES	c1cc2c(c(c1C3Cc4ccc(cc4OC3)O)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C
InChI	1/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3
InChI_3D	1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:19,20,2,4,1,3,13,14,15,5,16,7,17,11,8,6,9,10,12,18,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;s1;s3d6;s5d7;s4d5;s6d8;s6;d13;s7;;s8s15s16;s14;s18;s18;s10s16;s9s18;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s24;/rC:0,1.0057,0;-3.7911,-2.2419,0;.868,1.5138,0;-4.7776,-2.0747,0;-4.486,-.3542,0;1.736,-.0012,0;-3.1481,-1.4761,0;;1.7374,1.0057,0;-3.4946,-.5307,0;-5.125,-1.1309,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.1614,-1.6478,0;-1.8609,.0683,0;-1.5143,-.8772,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.8548,.2432,0;2.6052,1.5109,0;-6.111,-.9638,0;.8675,-1.4978,0;-.4338,1.2544,0;-3.6186,-2.7113,0;.8678,2.0138,0;-5.097,-2.4593,0;-4.6589,.115,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7283,-1.8976,0;-2.3318,-2.1179,0;-1.8614,.5683,0;-1.3687,.1559,0;-1.1927,-1.26,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-6.4298,-1.3489,0;1.3004,-1.748,0;
Duplicates	ChEBI109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.sdf