CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185909 (100494)

Formula C₂₅H₂₂O₅

MW 402.45

InChIKey ACNNVOPYPNMOSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.534

PSA 68.9

MR 118.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.93394

PM7_Total_Energy_ev -4843.57638

PM7_Electronic_Energy_ev -39603.06348

PM7_Dipole_Debye 4.08867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 406.17

PM7_COSMO_Volue_cubic_ang 463.58

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.76666124936516

OPENEYE_Name 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8,8-dimethyl-pyrano[2,3-h]chromen-4-one

SMILES c1cc2c(cc1c3coc4c5c(cc(c4c3=O)O)OC(C=C5)(C)C)C=CC(O2)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3

InChI_3D 1S/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3

AuxInfo 1/0/N:22,23,24,25,1,2,13,14,15,16,3,4,17,5,6,7,18,12,9,10,8,19,11,20,21,30,26,27,28,29/E:(1,2)(3,4)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;;s2d6;d4s7;d7s8;s4d8;s6;s7;d13;d14;;s5d17;s8s18;s15;s16;s20;s20;s21;s21;d19;s11s17;s9s20;s10s21;s12;s1;s2;s3;s4;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:-1.498,.8807,0;-2.5037,.8922,0;-1.5075,-.8554,0;3.0288,1.7326,0;-1,.007,0;-2.5076,-.8538,0;3.0202,-.024,0;1.5098,.8605,0;-3.0074,.0203,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;-3.0118,-1.7191,0;3.5212,-.8973,0;-4.0181,-1.7176,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;-4.5179,-.8434,0;5.0414,-.0275,0;-5.8553,.2853,0;-5.8625,-1.9636,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;-4.0115,.0294,0;4.5383,.8534,0;1.5231,2.6011,0;-1.2443,1.3115,0;-2.7512,1.3267,0;-1.2597,-1.2896,0;3.2806,2.1646,0;-2.763,-2.1528,0;3.2694,-1.3293,0;-4.2693,-2.1499,0;4.781,-1.3369,0;.2453,-1.3051,0;-5.5328,.6674,0;-6.1778,-.0969,0;-6.2374,.6077,0;-6.1825,-1.5794,0;-5.5424,-2.3477,0;-6.2466,-2.2836,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.0231,2.6027,0;

Duplicates ChEBI185909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185909.sdf

Formula	C₂₅H₂₂O₅
MW	402.45
InChIKey	ACNNVOPYPNMOSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.534
PSA	68.9
MR	118.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.93394
PM7_Total_Energy_ev	-4843.57638
PM7_Electronic_Energy_ev	-39603.06348
PM7_Dipole_Debye	4.08867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	406.17
PM7_COSMO_Volue_cubic_ang	463.58
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.76666124936516
OPENEYE_Name	3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8,8-dimethyl-pyrano[2,3-h]chromen-4-one
SMILES	c1cc2c(cc1c3coc4c5c(cc(c4c3=O)O)OC(C=C5)(C)C)C=CC(O2)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3
InChI_3D	1S/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3
AuxInfo	1/0/N:22,23,24,25,1,2,13,14,15,16,3,4,17,5,6,7,18,12,9,10,8,19,11,20,21,30,26,27,28,29/E:(1,2)(3,4)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;;s2d6;d4s7;d7s8;s4d8;s6;s7;d13;d14;;s5d17;s8s18;s15;s16;s20;s20;s21;s21;d19;s11s17;s9s20;s10s21;s12;s1;s2;s3;s4;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:-1.498,.8807,0;-2.5037,.8922,0;-1.5075,-.8554,0;3.0288,1.7326,0;-1,.007,0;-2.5076,-.8538,0;3.0202,-.024,0;1.5098,.8605,0;-3.0074,.0203,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;-3.0118,-1.7191,0;3.5212,-.8973,0;-4.0181,-1.7176,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;-4.5179,-.8434,0;5.0414,-.0275,0;-5.8553,.2853,0;-5.8625,-1.9636,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;-4.0115,.0294,0;4.5383,.8534,0;1.5231,2.6011,0;-1.2443,1.3115,0;-2.7512,1.3267,0;-1.2597,-1.2896,0;3.2806,2.1646,0;-2.763,-2.1528,0;3.2694,-1.3293,0;-4.2693,-2.1499,0;4.781,-1.3369,0;.2453,-1.3051,0;-5.5328,.6674,0;-6.1778,-.0969,0;-6.2374,.6077,0;-6.1825,-1.5794,0;-5.5424,-2.3477,0;-6.2466,-2.2836,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.0231,2.6027,0;
Duplicates	ChEBI185909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185909.sdf