CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191446_s0 (105250)

Formula C₂₇H₃₂O₁₄

MW 580.54

InChIKey LCTOQECBRZFOCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.5

logP -1.1234

PSA 236.06

MR 135.411

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.47289

PM7_Total_Energy_ev -7882.38294

PM7_Electronic_Energy_ev -82684.28567

PM7_Dipole_Debye 3.35483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 470.61

PM7_COSMO_Volue_cubic_ang 641.99

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 3.1320375

OPENEYE_Name (2~{R})-8-[(2~{S},3~{R},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O2)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(cc1)O)O

InChI 1/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3

InChI_3D 1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3/t9-,15+,16-,19-,20-,21-,22-,23-,25-,26+,27+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,5,14,27,23,7,10,11,12,13,15,24,6,8,21,20,19,18,22,9,16,17,25,40,32,33,34,28,38,37,36,35,39,31,29,30,41/E:(2,3)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;s13;s7s14;s8;s16;s17;;s18;s19;s19;s21;s20;s22;s23;s24;d13;s9s15;s16s24;s23s25;s10;s11;s12;s18;s19;s20;s21;s22;s27;s17s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-3.8364,.6005,0;-.4274,4.7949,0;-3.1985,-.1697,0;-3.4937,1.54,0;-2.208,.0013,0;.5621,4.9717,0;-2.5032,1.711,0;-2.2176,-1.7486,0;2.0722,5.8562,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.8553,.9426,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-5.3496,1.4794,0;-.4331,6.5449,0;-4.7188,-1.0364,0;-3.4892,3.29,0;2.9351,6.3616,0;-1.6373,2.2114,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.1595,.2189,0;-.9201,4.8796,0;-3.0296,-.6403,0;-3.986,1.6276,0;-1.7162,-.0892,0;.3891,5.4408,0;-2.6734,2.1812,0;-2.7176,-1.7459,0;-1.7176,-1.7514,0;-2.2204,-2.2486,0;2.3249,5.4248,0;1.8195,6.2876,0;4.5388,5.1521,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-5.7833,1.2305,0;-.867,6.7935,0;-4.7216,-1.5364,0;-3.9216,3.5411,0;3.3696,6.1143,0;

Duplicates ChEBI191446_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191446_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191446_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191446_s0.sdf

Formula	C₂₇H₃₂O₁₄
MW	580.54
InChIKey	LCTOQECBRZFOCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.5
logP	-1.1234
PSA	236.06
MR	135.411
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.47289
PM7_Total_Energy_ev	-7882.38294
PM7_Electronic_Energy_ev	-82684.28567
PM7_Dipole_Debye	3.35483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	470.61
PM7_COSMO_Volue_cubic_ang	641.99
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	3.1320375
OPENEYE_Name	(2~{R})-8-[(2~{S},3~{R},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O2)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(cc1)O)O
InChI	1/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3
InChI_3D	1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3/t9-,15+,16-,19-,20-,21-,22-,23-,25-,26+,27+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,5,14,27,23,7,10,11,12,13,15,24,6,8,21,20,19,18,22,9,16,17,25,40,32,33,34,28,38,37,36,35,39,31,29,30,41/E:(2,3)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;s13;s7s14;s8;s16;s17;;s18;s19;s19;s21;s20;s22;s23;s24;d13;s9s15;s16s24;s23s25;s10;s11;s12;s18;s19;s20;s21;s22;s27;s17s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-3.8364,.6005,0;-.4274,4.7949,0;-3.1985,-.1697,0;-3.4937,1.54,0;-2.208,.0013,0;.5621,4.9717,0;-2.5032,1.711,0;-2.2176,-1.7486,0;2.0722,5.8562,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.8553,.9426,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-5.3496,1.4794,0;-.4331,6.5449,0;-4.7188,-1.0364,0;-3.4892,3.29,0;2.9351,6.3616,0;-1.6373,2.2114,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.1595,.2189,0;-.9201,4.8796,0;-3.0296,-.6403,0;-3.986,1.6276,0;-1.7162,-.0892,0;.3891,5.4408,0;-2.6734,2.1812,0;-2.7176,-1.7459,0;-1.7176,-1.7514,0;-2.2204,-2.2486,0;2.3249,5.4248,0;1.8195,6.2876,0;4.5388,5.1521,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-5.7833,1.2305,0;-.867,6.7935,0;-4.7216,-1.5364,0;-3.9216,3.5411,0;3.3696,6.1143,0;
Duplicates	ChEBI191446_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191446_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191446_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191446_s0.sdf