CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7005 (3187)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey XFFOMNJIDRDDLQ-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 5.2697

PSA 100.13

MR 121.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.53611

PM7_Total_Energy_ev -5166.2232

PM7_Electronic_Energy_ev -44555.87851

PM7_Dipole_Debye 6.20932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 423.28

PM7_COSMO_Volue_cubic_ang 493.4

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.689216035634744

OPENEYE_Name 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

SMILES c1cc(cc(c1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)C)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C

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

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

AuxInfo 1/0/N:21,22,23,24,18,2,25,1,13,14,4,3,19,10,5,6,17,12,11,8,7,16,15,9,20,29,31,30,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;d6s7;s2d4;s3d7;s4d5;s6;d13;s5;s7;d15s16;;d18;s14;s19;s19;s20;s20;s17s18;d16;s9s15;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-1.392,-2.3739,0;-1.8977,-3.2367,0;3.0288,1.7326,0;-.4033,-4.1184,0;-.3868,-2.3835,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.4084,-4.1089,0;2.0203,1.7335,0;.1126,-3.2558,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-2.7499,.0191,0;-3.2439,.8886,0;5.0414,-.0275,0;-4.2439,.8956,0;-2.7379,1.7511,0;5.81,.6122,0;6.3782,-1.1569,0;-1.75,.0122,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.9179,-4.9694,0;1.5231,2.6011,0;1.1126,-3.2653,0;-1.6385,-1.9389,0;-2.3977,-3.2319,0;3.2806,2.1646,0;-.1587,-4.5545,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.0029,-.4121,0;-4.2474,.3956,0;-4.2404,1.3956,0;-4.7439,.899,0;-3.1692,2.0041,0;-2.4849,2.1824,0;-2.3066,1.4981,0;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;-1.7534,-.4878,0;-1.7465,.5122,0;-1.6726,-5.4051,0;1.0231,2.6027,0;1.3667,-2.8346,0;

Duplicates ChEBI7005

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7005.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	XFFOMNJIDRDDLQ-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	5.2697
PSA	100.13
MR	121.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.53611
PM7_Total_Energy_ev	-5166.2232
PM7_Electronic_Energy_ev	-44555.87851
PM7_Dipole_Debye	6.20932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	423.28
PM7_COSMO_Volue_cubic_ang	493.4
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.689216035634744
OPENEYE_Name	2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES	c1cc(cc(c1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)C)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C
InChI	1/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
InChI_3D	1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,18,2,25,1,13,14,4,3,19,10,5,6,17,12,11,8,7,16,15,9,20,29,31,30,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;d6s7;s2d4;s3d7;s4d5;s6;d13;s5;s7;d15s16;;d18;s14;s19;s19;s20;s20;s17s18;d16;s9s15;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-1.392,-2.3739,0;-1.8977,-3.2367,0;3.0288,1.7326,0;-.4033,-4.1184,0;-.3868,-2.3835,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.4084,-4.1089,0;2.0203,1.7335,0;.1126,-3.2558,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-2.7499,.0191,0;-3.2439,.8886,0;5.0414,-.0275,0;-4.2439,.8956,0;-2.7379,1.7511,0;5.81,.6122,0;6.3782,-1.1569,0;-1.75,.0122,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.9179,-4.9694,0;1.5231,2.6011,0;1.1126,-3.2653,0;-1.6385,-1.9389,0;-2.3977,-3.2319,0;3.2806,2.1646,0;-.1587,-4.5545,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.0029,-.4121,0;-4.2474,.3956,0;-4.2404,1.3956,0;-4.7439,.899,0;-3.1692,2.0041,0;-2.4849,2.1824,0;-2.3066,1.4981,0;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;-1.7534,-.4878,0;-1.7465,.5122,0;-1.6726,-5.4051,0;1.0231,2.6027,0;1.3667,-2.8346,0;
Duplicates	ChEBI7005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7005.sdf