CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187540_s0 (101958)

Formula C₂₆H₂₄O₁₀

MW 496.47

InChIKey LBWLGAFGMOXHER-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 1.9152

PSA 155.89

MR 126.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.08232

PM7_Total_Energy_ev -6469.30683

PM7_Electronic_Energy_ev -60876.87883

PM7_Dipole_Debye 5.03952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 433.7

PM7_COSMO_Volue_cubic_ang 551.58

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.0905364387678436

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-(8,8-dimethyl-2-oxo-4-phenyl-pyrano[2,3-h]chromen-5-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)c2c3c(c4c(cc3OC5C(C(C(C(O5)C(=O)O)O)O)O)OC(C=C4)(C)C)oc(=O)c2

Canonical_SMILES OC(=O)[C@H]1O[C@H](Oc2cc3OC(C)(C)C=Cc3c3c2c(cc(=O)o3)c2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H24O10/c1-26(2)9-8-13-15(36-26)11-16(33-25-21(30)19(28)20(29)23(35-25)24(31)32)18-14(10-17(27)34-22(13)18)12-6-4-3-5-7-12/h3-11,19-21,23,25,28-30H,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H24O10/c1-26(2)9-8-13-15(36-26)11-16(33-25-21(30)19(28)20(29)23(35-25)24(31)32)18-14(10-17(27)34-22(13)18)12-6-4-3-5-7-12/h3-11,19-21,23,25,28-30H,1-2H3,(H,31,32)/t19-,20+,21+,23+,25+/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,13,15,14,6,7,8,16,10,12,17,9,21,20,22,11,19,18,23,24,27,34,33,35,28,32,36,29,31,30/E:(1,2)(4,5)(6,7)(31,32)/F:25,26,1,2,3,4,5,13,15,14,6,7,8,16,10,12,17,9,21,20,22,11,19,18,23,24,27,34,33,35,32,28,36,29,31,30/E:(1,2)(4,5)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;;d13;s7s9d14;s14;;s18;s19;s20;s21;s22;s15;s24;s24;d17;d18;s11s17;s10s24;s19s23;s18;s20;s21;s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s32;s33;s34;s35;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;.4361,6.9743,0;1.2973,5.4509,0;2.0719,6.0915,0;3.0081,5.74,0;3.1776,4.7545,0;2.403,4.1139,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-.0076,-1.7364,0;-.5638,6.9835,0;1.5058,-.8814,0;4.5383,.8534,0;1.4589,4.4588,0;.944,7.8358,0;2.9606,7.599,0;4.7581,5.7292,0;4.0432,3.2335,0;1.5231,2.6011,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;.8255,5.2851,0;1.6915,6.416,0;3.0989,6.2317,0;3.6483,4.923,0;2.7843,3.7905,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.698,8.271,0;2.7146,8.0343,0;5.0108,6.1607,0;4.5432,3.2304,0;

Duplicates ChEBI187540_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187540_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187540_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187540_s0.sdf

Formula	C₂₆H₂₄O₁₀
MW	496.47
InChIKey	LBWLGAFGMOXHER-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	1.9152
PSA	155.89
MR	126.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.08232
PM7_Total_Energy_ev	-6469.30683
PM7_Electronic_Energy_ev	-60876.87883
PM7_Dipole_Debye	5.03952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	433.7
PM7_COSMO_Volue_cubic_ang	551.58
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.0905364387678436
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(8,8-dimethyl-2-oxo-4-phenyl-pyrano[2,3-h]chromen-5-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)c2c3c(c4c(cc3OC5C(C(C(C(O5)C(=O)O)O)O)O)OC(C=C4)(C)C)oc(=O)c2
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2cc3OC(C)(C)C=Cc3c3c2c(cc(=O)o3)c2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H24O10/c1-26(2)9-8-13-15(36-26)11-16(33-25-21(30)19(28)20(29)23(35-25)24(31)32)18-14(10-17(27)34-22(13)18)12-6-4-3-5-7-12/h3-11,19-21,23,25,28-30H,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H24O10/c1-26(2)9-8-13-15(36-26)11-16(33-25-21(30)19(28)20(29)23(35-25)24(31)32)18-14(10-17(27)34-22(13)18)12-6-4-3-5-7-12/h3-11,19-21,23,25,28-30H,1-2H3,(H,31,32)/t19-,20+,21+,23+,25+/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,13,15,14,6,7,8,16,10,12,17,9,21,20,22,11,19,18,23,24,27,34,33,35,28,32,36,29,31,30/E:(1,2)(4,5)(6,7)(31,32)/F:25,26,1,2,3,4,5,13,15,14,6,7,8,16,10,12,17,9,21,20,22,11,19,18,23,24,27,34,33,35,32,28,36,29,31,30/E:(1,2)(4,5)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;;d13;s7s9d14;s14;;s18;s19;s20;s21;s22;s15;s24;s24;d17;d18;s11s17;s10s24;s19s23;s18;s20;s21;s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s32;s33;s34;s35;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;.4361,6.9743,0;1.2973,5.4509,0;2.0719,6.0915,0;3.0081,5.74,0;3.1776,4.7545,0;2.403,4.1139,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-.0076,-1.7364,0;-.5638,6.9835,0;1.5058,-.8814,0;4.5383,.8534,0;1.4589,4.4588,0;.944,7.8358,0;2.9606,7.599,0;4.7581,5.7292,0;4.0432,3.2335,0;1.5231,2.6011,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;.8255,5.2851,0;1.6915,6.416,0;3.0989,6.2317,0;3.6483,4.923,0;2.7843,3.7905,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.698,8.271,0;2.7146,8.0343,0;5.0108,6.1607,0;4.5432,3.2304,0;
Duplicates	ChEBI187540_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187540_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187540_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187540_s0.sdf