CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178572_s0 (94693)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey CVRIJAMWTQXHRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.4242

PSA 89.13

MR 119.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.44668

PM7_Total_Energy_ev -5166.10922

PM7_Electronic_Energy_ev -42589.83364

PM7_Dipole_Debye 3.15623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 420.74

PM7_COSMO_Volue_cubic_ang 482.98

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.654208480120785

OPENEYE_Name (2~{R})-6-(2,2-dimethylchromen-6-yl)-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1cc2c(cc1c3coc4cc5c(c(c4c3=O)O)CC(O5)C(C)(C)O)C=CC(O2)(C)C

Canonical_SMILES Oc1c2C[C@@H](Oc2cc2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C(O)(C)C

InChI 1/C25H24O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-9,11-12,20,26,28H,10H2,1-4H3

InChI_3D 1S/C25H24O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-9,11-12,20,26,28H,10H2,1-4H3/t20-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,13,14,3,18,4,15,5,6,8,16,9,11,10,19,7,12,17,20,25,30,26,31,27,28,29/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;;s2d6;d4s7;s4d8;d7s8;s6;d13;;s5d15;s7s16;s8;s18;s14;s20;s20;;;s19s23s24;d17;s10s15;s11s19;s9s20;s12;s25;s1;s2;s3;s4;s13;s14;s15;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:-1.7377,.0103,0;-2.6135,-.4842,0;-.875,-1.4962,0;2.6103,1.5028,0;-.8685,-.4956,0;-1.7409,-1.9966,0;1.7424,-.0104,0;3.4778,-.0124,0;-2.6118,-1.4912,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;-1.743,-2.998,0;-2.6142,-3.5016,0;.005,1.0056,0;;.8635,-.5044,0;4.4354,-.3289,0;5.0324,.4839,0;-3.4852,-2.9961,0;-5.2083,-2.6907,0;-4.0863,-4.6396,0;5.6735,2.3948,0;7.0854,2.3136,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.485,-1.987,0;2.6085,-1.5114,0;7.0042,.9017,0;-1.7344,.5103,0;-3.0455,-.2325,0;-.4428,-1.7476,0;2.6098,2.0028,0;-1.3102,-3.2484,0;-2.6147,-4.0016,0;-.4274,1.2567,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-5.121,-2.1984,0;-5.7006,-2.6034,0;-5.2956,-3.183,0;-4.5559,-4.4679,0;-3.6167,-4.8114,0;-4.2581,-5.1092,0;5.3002,2.0621,0;6.0468,2.7274,0;5.3409,2.7681,0;6.7527,2.6868,0;7.4181,1.9403,0;7.4587,2.6462,0;3.0412,-1.7619,0;7.4938,1.0032,0;

Duplicates ChEBI178572_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178572_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178572_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178572_s0.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	CVRIJAMWTQXHRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.4242
PSA	89.13
MR	119.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.44668
PM7_Total_Energy_ev	-5166.10922
PM7_Electronic_Energy_ev	-42589.83364
PM7_Dipole_Debye	3.15623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	420.74
PM7_COSMO_Volue_cubic_ang	482.98
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.654208480120785
OPENEYE_Name	(2~{R})-6-(2,2-dimethylchromen-6-yl)-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1cc2c(cc1c3coc4cc5c(c(c4c3=O)O)CC(O5)C(C)(C)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1c2C[C@@H](Oc2cc2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C(O)(C)C
InChI	1/C25H24O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-9,11-12,20,26,28H,10H2,1-4H3
InChI_3D	1S/C25H24O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-9,11-12,20,26,28H,10H2,1-4H3/t20-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,13,14,3,18,4,15,5,6,8,16,9,11,10,19,7,12,17,20,25,30,26,31,27,28,29/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;;s2d6;d4s7;s4d8;d7s8;s6;d13;;s5d15;s7s16;s8;s18;s14;s20;s20;;;s19s23s24;d17;s10s15;s11s19;s9s20;s12;s25;s1;s2;s3;s4;s13;s14;s15;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:-1.7377,.0103,0;-2.6135,-.4842,0;-.875,-1.4962,0;2.6103,1.5028,0;-.8685,-.4956,0;-1.7409,-1.9966,0;1.7424,-.0104,0;3.4778,-.0124,0;-2.6118,-1.4912,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;-1.743,-2.998,0;-2.6142,-3.5016,0;.005,1.0056,0;;.8635,-.5044,0;4.4354,-.3289,0;5.0324,.4839,0;-3.4852,-2.9961,0;-5.2083,-2.6907,0;-4.0863,-4.6396,0;5.6735,2.3948,0;7.0854,2.3136,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.485,-1.987,0;2.6085,-1.5114,0;7.0042,.9017,0;-1.7344,.5103,0;-3.0455,-.2325,0;-.4428,-1.7476,0;2.6098,2.0028,0;-1.3102,-3.2484,0;-2.6147,-4.0016,0;-.4274,1.2567,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-5.121,-2.1984,0;-5.7006,-2.6034,0;-5.2956,-3.183,0;-4.5559,-4.4679,0;-3.6167,-4.8114,0;-4.2581,-5.1092,0;5.3002,2.0621,0;6.0468,2.7274,0;5.3409,2.7681,0;6.7527,2.6868,0;7.4181,1.9403,0;7.4587,2.6462,0;3.0412,-1.7619,0;7.4938,1.0032,0;
Duplicates	ChEBI178572_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178572_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178572_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178572_s0.sdf