CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185295_s0 (99934)

Formula C₂₅H₂₆O₇

MW 438.48

InChIKey XEUUWHJBYVEMMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.1993

PSA 108.75

MR 118.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.23878

PM7_Total_Energy_ev -5487.98407

PM7_Electronic_Energy_ev -49874.88102

PM7_Dipole_Debye 2.00413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 409.59

PM7_COSMO_Volue_cubic_ang 513.2

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.9973428143712573

OPENEYE_Name (8~{R})-10-[(~{S})-[(2~{R})-3,3-dimethyloxiran-2-yl]-hydroxy-methyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c4c(c3O)C=CC(O4)(C)C)C(C5C(O5)(C)C)O)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c(c1c(c2O)C=CC(O1)(C)C)[C@@H]([C@H]1OC1(C)C)O

InChI 1/C25H26O7/c1-24(2)10-9-14-19(28)17-15(27)11-16(12-5-7-13(26)8-6-12)30-22(17)18(21(14)31-24)20(29)23-25(3,4)32-23/h5-10,16,20,23,26,28-29H,11H2,1-4H3

InChI_3D 1S/C25H26O7/c1-24(2)10-9-14-19(28)17-15(27)11-16(12-5-7-13(26)8-6-12)30-22(17)18(21(14)31-24)20(29)23-25(3,4)32-23/h5-10,16,20,23,26,28-29H,11H2,1-4H3/t16-,20+,23-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,13,14,16,7,11,5,15,17,6,8,12,25,9,10,18,19,20,30,26,31,32,27,28,29/E:(1,2)(3,4)(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;s5;d13;s6;s15;s7s16;;s14;s18;s19;s19;s20;s20;s8s18;d15;s10s17;s9s19;s18s20;s11;s12;s25;s1;s2;s3;s4;s13;s14;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s30;s31;s32;/rC:2.0638,.2354,0;2.3641,-1.4734,0;3.0538,.4094,0;3.3542,-1.2994,0;-3.4796,-.0028,0;-1.7419,-.0006,0;1.724,-.7051,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;3.704,-.3571,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;;.0004,-1.0081,0;-3.6133,-3.2563,0;-5.2154,-1.0084,0;-3.7875,-4.2411,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-4.2874,-5.1071,0;-2.1432,-4.84,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-4.5553,-3.5974,0;4.6889,-.184,0;-2.6169,1.5039,0;-1.6133,-3.2582,0;1.742,.6181,0;2.1922,-1.9429,0;3.2237,.8797,0;3.6742,-1.6835,0;-4.3475,1.005,0;-5.6491,.2459,0;.1715,.4697,0;.4924,-.087,0;.1707,-1.4782,0;-3.6994,-2.7638,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;-3.8543,-5.3571,0;-4.7204,-4.8572,0;-4.5373,-5.5402,0;-1.972,-4.3702,0;-1.6734,-5.0111,0;-2.3143,-5.3098,0;-2.6137,-3.7573,0;4.8602,.2858,0;-3.0506,1.7527,0;-1.3637,-3.6915,0;

Duplicates ChEBI185295_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185295_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185295_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185295_s0.sdf

Formula	C₂₅H₂₆O₇
MW	438.48
InChIKey	XEUUWHJBYVEMMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.1993
PSA	108.75
MR	118.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.23878
PM7_Total_Energy_ev	-5487.98407
PM7_Electronic_Energy_ev	-49874.88102
PM7_Dipole_Debye	2.00413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	409.59
PM7_COSMO_Volue_cubic_ang	513.2
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.9973428143712573
OPENEYE_Name	(8~{R})-10-[(~{S})-[(2~{R})-3,3-dimethyloxiran-2-yl]-hydroxy-methyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c4c(c3O)C=CC(O4)(C)C)C(C5C(O5)(C)C)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c(c1c(c2O)C=CC(O1)(C)C)[C@@H]([C@H]1OC1(C)C)O
InChI	1/C25H26O7/c1-24(2)10-9-14-19(28)17-15(27)11-16(12-5-7-13(26)8-6-12)30-22(17)18(21(14)31-24)20(29)23-25(3,4)32-23/h5-10,16,20,23,26,28-29H,11H2,1-4H3
InChI_3D	1S/C25H26O7/c1-24(2)10-9-14-19(28)17-15(27)11-16(12-5-7-13(26)8-6-12)30-22(17)18(21(14)31-24)20(29)23-25(3,4)32-23/h5-10,16,20,23,26,28-29H,11H2,1-4H3/t16-,20+,23-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,13,14,16,7,11,5,15,17,6,8,12,25,9,10,18,19,20,30,26,31,32,27,28,29/E:(1,2)(3,4)(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;s5;d13;s6;s15;s7s16;;s14;s18;s19;s19;s20;s20;s8s18;d15;s10s17;s9s19;s18s20;s11;s12;s25;s1;s2;s3;s4;s13;s14;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s30;s31;s32;/rC:2.0638,.2354,0;2.3641,-1.4734,0;3.0538,.4094,0;3.3542,-1.2994,0;-3.4796,-.0028,0;-1.7419,-.0006,0;1.724,-.7051,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;3.704,-.3571,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;;.0004,-1.0081,0;-3.6133,-3.2563,0;-5.2154,-1.0084,0;-3.7875,-4.2411,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-4.2874,-5.1071,0;-2.1432,-4.84,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-4.5553,-3.5974,0;4.6889,-.184,0;-2.6169,1.5039,0;-1.6133,-3.2582,0;1.742,.6181,0;2.1922,-1.9429,0;3.2237,.8797,0;3.6742,-1.6835,0;-4.3475,1.005,0;-5.6491,.2459,0;.1715,.4697,0;.4924,-.087,0;.1707,-1.4782,0;-3.6994,-2.7638,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;-3.8543,-5.3571,0;-4.7204,-4.8572,0;-4.5373,-5.5402,0;-1.972,-4.3702,0;-1.6734,-5.0111,0;-2.3143,-5.3098,0;-2.6137,-3.7573,0;4.8602,.2858,0;-3.0506,1.7527,0;-1.3637,-3.6915,0;
Duplicates	ChEBI185295_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185295_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185295_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185295_s0.sdf