CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178574_s0 (94695)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey KOYTWDRAYNCQMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.5349

PSA 100.13

MR 120.969

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.40306

PM7_Total_Energy_ev -5165.71152

PM7_Electronic_Energy_ev -44154.81025

PM7_Dipole_Debye 2.87543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 417.24

PM7_COSMO_Volue_cubic_ang 495.66

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.847507477567298

OPENEYE_Name 5-hydroxy-6-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-3-(4-hydroxyphenyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one

SMILES c1cc(ccc1c2coc3c4c(c(c(c3c2=O)O)CC(C(=C)C)O)OC(C=C4)(C)C)O

Canonical_SMILES CC(=C)[C@@H](Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O

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

InChI_3D 1S/C25H24O6/c1-13(2)19(27)11-17-21(28)20-22(29)18(14-5-7-15(26)8-6-14)12-30-24(20)16-9-10-25(3,4)31-23(16)17/h5-10,12,19,26-28H,1,11H2,2-4H3/t19-/m1/s1

AuxInfo 1/0/N:18,21,22,23,1,2,3,4,13,14,24,15,19,5,11,6,8,16,25,7,12,17,10,9,20,29,31,30,26,27,28/E:(3,4)(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s6d8;s3d4;d7s8;s6;d13;;s5d15;s7s16;;d18;s14;s19;s20;s20;s8;s19s24;d17;s9s15;s10s20;s11;s12;s25;s1;s2;s3;s4;s13;s14;s15;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s30;s31;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;-1,.007,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-3.0103,.0209,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;4.0434,5.1925,0;4.5397,4.3243,0;5.0414,-.0275,0;5.5397,4.3201,0;5.81,.6122,0;6.3782,-1.1569,0;3.5324,2.5965,0;4.0361,3.4604,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.5231,2.6011,0;4.9,2.9568,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;3.5434,5.1946,0;4.2952,5.6244,0;5.5418,4.8201,0;5.5376,3.8201,0;6.0397,4.318,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.1005,2.8483,0;3.9644,2.3447,0;3.6041,3.7122,0;-4.2633,-.4034,0;1.0231,2.6027,0;4.8979,2.4568,0;

Duplicates ChEBI178574_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178574_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178574_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178574_s0.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	KOYTWDRAYNCQMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.5349
PSA	100.13
MR	120.969
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.40306
PM7_Total_Energy_ev	-5165.71152
PM7_Electronic_Energy_ev	-44154.81025
PM7_Dipole_Debye	2.87543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	417.24
PM7_COSMO_Volue_cubic_ang	495.66
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.847507477567298
OPENEYE_Name	5-hydroxy-6-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-3-(4-hydroxyphenyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1c2coc3c4c(c(c(c3c2=O)O)CC(C(=C)C)O)OC(C=C4)(C)C)O
Canonical_SMILES	CC(=C)[C@@H](Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O
InChI	1/C25H24O6/c1-13(2)19(27)11-17-21(28)20-22(29)18(14-5-7-15(26)8-6-14)12-30-24(20)16-9-10-25(3,4)31-23(16)17/h5-10,12,19,26-28H,1,11H2,2-4H3
InChI_3D	1S/C25H24O6/c1-13(2)19(27)11-17-21(28)20-22(29)18(14-5-7-15(26)8-6-14)12-30-24(20)16-9-10-25(3,4)31-23(16)17/h5-10,12,19,26-28H,1,11H2,2-4H3/t19-/m1/s1
AuxInfo	1/0/N:18,21,22,23,1,2,3,4,13,14,24,15,19,5,11,6,8,16,25,7,12,17,10,9,20,29,31,30,26,27,28/E:(3,4)(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s6d8;s3d4;d7s8;s6;d13;;s5d15;s7s16;;d18;s14;s19;s20;s20;s8;s19s24;d17;s9s15;s10s20;s11;s12;s25;s1;s2;s3;s4;s13;s14;s15;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s30;s31;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;-1,.007,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-3.0103,.0209,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;4.0434,5.1925,0;4.5397,4.3243,0;5.0414,-.0275,0;5.5397,4.3201,0;5.81,.6122,0;6.3782,-1.1569,0;3.5324,2.5965,0;4.0361,3.4604,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.5231,2.6011,0;4.9,2.9568,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;3.5434,5.1946,0;4.2952,5.6244,0;5.5418,4.8201,0;5.5376,3.8201,0;6.0397,4.318,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.1005,2.8483,0;3.9644,2.3447,0;3.6041,3.7122,0;-4.2633,-.4034,0;1.0231,2.6027,0;4.8979,2.4568,0;
Duplicates	ChEBI178574_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178574_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178574_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178574_s0.sdf