CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5369 (2271)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey LBQIJVLKGVZRIW-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 -123.715

PM7_Total_Energy_ev -3907.60762

PM7_Electronic_Energy_ev -29300.73838

PM7_Dipole_Debye 2.5175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 338.77

PM7_COSMO_Volue_cubic_ang 383.31

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.3241739434904396

OPENEYE_Name 4-[(3~{R})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol

SMILES c1cc2c(c3c1CC(CO3)c4ccc(cc4O)O)C=CC(O2)(C)C

Canonical_SMILES Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C

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

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

AuxInfo 1/0/N:19,20,1,4,2,3,13,14,15,5,16,7,17,11,8,6,12,9,10,18,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d6;s6d7;s4d5;s5d8;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:-2.0126,1.7601,0;1.1716,2.1096,0;-3.0211,1.761,0;1.9402,2.7493,0;3.0541,1.4189,0;-3.0336,.0142,0;-1.5126,.8788,0;1.3451,1.1195,0;-3.5316,.888,0;-2.0212,.0035,0;2.8806,2.409,0;2.2872,.7691,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-.5086,-.8754,0;;-5.0414,.0275,0;-6.3892,-1.0887,0;-5.8026,.676,0;-1.5202,-.8698,0;-4.5316,.8935,0;3.6464,3.0521,0;2.4598,-.2159,0;-1.7608,2.1921,0;.7022,2.2818,0;-3.2697,2.1948,0;1.854,3.2418,0;3.5242,1.2488,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-.5898,1.3733,0;-.0328,1.0508,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3819,-.3227,0;-6.7081,-.7036,0;-6.0703,-1.4738,0;-6.7743,-1.4076,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;4.1163,2.8812,0;2.0764,-.5369,0;

Duplicates ChEBI5369

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5369.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	LBQIJVLKGVZRIW-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	-123.715
PM7_Total_Energy_ev	-3907.60762
PM7_Electronic_Energy_ev	-29300.73838
PM7_Dipole_Debye	2.5175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	338.77
PM7_COSMO_Volue_cubic_ang	383.31
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.3241739434904396
OPENEYE_Name	4-[(3~{R})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
SMILES	c1cc2c(c3c1CC(CO3)c4ccc(cc4O)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C
InChI	1/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
InChI_3D	1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:19,20,1,4,2,3,13,14,15,5,16,7,17,11,8,6,12,9,10,18,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d6;s6d7;s4d5;s5d8;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:-2.0126,1.7601,0;1.1716,2.1096,0;-3.0211,1.761,0;1.9402,2.7493,0;3.0541,1.4189,0;-3.0336,.0142,0;-1.5126,.8788,0;1.3451,1.1195,0;-3.5316,.888,0;-2.0212,.0035,0;2.8806,2.409,0;2.2872,.7691,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-.5086,-.8754,0;;-5.0414,.0275,0;-6.3892,-1.0887,0;-5.8026,.676,0;-1.5202,-.8698,0;-4.5316,.8935,0;3.6464,3.0521,0;2.4598,-.2159,0;-1.7608,2.1921,0;.7022,2.2818,0;-3.2697,2.1948,0;1.854,3.2418,0;3.5242,1.2488,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-.5898,1.3733,0;-.0328,1.0508,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3819,-.3227,0;-6.7081,-.7036,0;-6.0703,-1.4738,0;-6.7743,-1.4076,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;4.1163,2.8812,0;2.0764,-.5369,0;
Duplicates	ChEBI5369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5369.sdf