CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178567 (94689)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey IEKQCBVQJGWJRO-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 3.19

logP 5.2697

PSA 100.13

MR 121.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.04109

PM7_Total_Energy_ev -5166.08471

PM7_Electronic_Energy_ev -44322.49793

PM7_Dipole_Debye 2.68035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 415.35

PM7_COSMO_Volue_cubic_ang 498.59

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.6055389227023737

OPENEYE_Name 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

SMILES c1cc(cc(c1c2coc3c(c2=O)c(c4c(c3CC=C(C)C)OC(C=C4)(C)C)O)O)O

Canonical_SMILES CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1O)O)O)C

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

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

AuxInfo 1/0/N:21,22,23,24,18,2,25,1,13,14,3,15,19,10,4,5,7,16,11,6,12,17,8,9,20,29,30,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5s7;s6d7;s2d3;s3d4;s5d6;s5;d13;;s4d15;s6s16;;d18;s14;s19;s19;s20;s20;s7s18;d17;s9s15;s8s20;s10;s11;s12;s1;s2;s3;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-.8674,1.5027,0;-1.7349,2.0002,0;-2.6025,.4976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6024,1.5028,0;-1.735,-.0102,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;.8698,-3.5029,0;1.7344,-5.0037,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4677,2.0041,0;-1.7351,-1.0102,0;2.5985,1.5067,0;-.4347,1.7533,0;-1.7349,2.5002,0;-3.0362,.2489,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;3.0347,-3.7549,0;1.1203,-3.0701,0;.6194,-3.9356,0;.4371,-3.2524,0;1.2344,-5.0032,0;2.2344,-5.0042,0;1.734,-5.5037,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;-3.9011,1.7548,0;-2.1681,-1.2601,0;2.1648,1.7555,0;

Duplicates ChEBI178567

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178567.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	IEKQCBVQJGWJRO-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	3.19
logP	5.2697
PSA	100.13
MR	121.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.04109
PM7_Total_Energy_ev	-5166.08471
PM7_Electronic_Energy_ev	-44322.49793
PM7_Dipole_Debye	2.68035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	415.35
PM7_COSMO_Volue_cubic_ang	498.59
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.6055389227023737
OPENEYE_Name	7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILES	c1cc(cc(c1c2coc3c(c2=O)c(c4c(c3CC=C(C)C)OC(C=C4)(C)C)O)O)O
Canonical_SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1O)O)O)C
InChI	1/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3
InChI_3D	1S/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,18,2,25,1,13,14,3,15,19,10,4,5,7,16,11,6,12,17,8,9,20,29,30,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5s7;s6d7;s2d3;s3d4;s5d6;s5;d13;;s4d15;s6s16;;d18;s14;s19;s19;s20;s20;s7s18;d17;s9s15;s8s20;s10;s11;s12;s1;s2;s3;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-.8674,1.5027,0;-1.7349,2.0002,0;-2.6025,.4976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6024,1.5028,0;-1.735,-.0102,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;.8698,-3.5029,0;1.7344,-5.0037,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4677,2.0041,0;-1.7351,-1.0102,0;2.5985,1.5067,0;-.4347,1.7533,0;-1.7349,2.5002,0;-3.0362,.2489,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;3.0347,-3.7549,0;1.1203,-3.0701,0;.6194,-3.9356,0;.4371,-3.2524,0;1.2344,-5.0032,0;2.2344,-5.0042,0;1.734,-5.5037,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;-3.9011,1.7548,0;-2.1681,-1.2601,0;2.1648,1.7555,0;
Duplicates	ChEBI178567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178567.sdf