CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191787_s0 (105540)

Formula C₂₇H₃₂O₁₅

MW 596.54

InChIKey KLDARLGFVGIIIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.45

logP -2.4603

PSA 267.29

MR 136.809

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.87189

PM7_Total_Energy_ev -8177.63862

PM7_Electronic_Energy_ev -83007.84188

PM7_Dipole_Debye 3.47335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 499.27

PM7_COSMO_Volue_cubic_ang 641.06

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.9227693843305174

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

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O2)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c2O[C@H](CC(=O)c2c(c(c1O)[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)c1ccc(cc1)O

InChI 1/C27H32O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-4,11-13,17-18,21-24,26-30,32-39H,5-7H2

InChI_3D 1S/C27H32O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-4,11-13,17-18,21-24,26-30,32-39H,5-7H2/t11-,12+,13-,17+,18-,21+,22-,23+,24+,26-,27-/m1/s1

AuxInfo 1/0/N:1,2,3,4,14,27,26,6,10,13,15,25,24,5,8,7,23,22,11,12,21,20,19,18,9,17,16,42,41,32,28,40,39,33,34,38,37,36,35,29,31,30/E:(1,2)(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;s13;s6s14;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d13;s9s15;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s26;s27;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/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;-1.5143,-.8772,0;-.1221,3.087,0;-.8655,-1.645,0;-.7645,3.8534,0;-1.2071,-2.5849,0;-.4274,4.7949,0;-2.1908,-2.7648,0;.5621,4.9717,0;-2.8396,-1.997,0;2.0722,5.8562,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-2.5046,-1.0493,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;-1.6373,2.2114,0;.6513,-2.5178,0;-2.2829,4.7234,0;-1.1994,-4.3349,0;-.4331,6.5449,0;-3.7025,-3.6464,0;2.9351,6.3616,0;-5.2312,-.6395,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3596,3.1762,0;-1.685,-.4073,0;.0495,2.6173,0;-.5451,-1.2612,0;-1.0854,3.4699,0;-.7145,-2.6705,0;-.9201,4.8796,0;-2.0173,-3.2337,0;.3891,5.4408,0;-3.1589,-2.3817,0;2.3249,5.4248,0;1.8195,6.2876,0;-4.1147,-.6983,0;-4.6083,-1.568,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;-2.0705,2.4612,0;.6521,-3.0178,0;-2.7151,4.472,0;-.7653,-4.583,0;-.867,6.7935,0;-3.7003,-4.1464,0;3.3696,6.1143,0;-5.2348,-.1395,0;

Duplicates ChEBI191787_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191787_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191787_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191787_s0.sdf

Formula	C₂₇H₃₂O₁₅
MW	596.54
InChIKey	KLDARLGFVGIIIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.45
logP	-2.4603
PSA	267.29
MR	136.809
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.87189
PM7_Total_Energy_ev	-8177.63862
PM7_Electronic_Energy_ev	-83007.84188
PM7_Dipole_Debye	3.47335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	499.27
PM7_COSMO_Volue_cubic_ang	641.06
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.9227693843305174
OPENEYE_Name	(2~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c2O[C@H](CC(=O)c2c(c(c1O)[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)c1ccc(cc1)O
InChI	1/C27H32O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-4,11-13,17-18,21-24,26-30,32-39H,5-7H2
InChI_3D	1S/C27H32O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-4,11-13,17-18,21-24,26-30,32-39H,5-7H2/t11-,12+,13-,17+,18-,21+,22-,23+,24+,26-,27-/m1/s1
AuxInfo	1/0/N:1,2,3,4,14,27,26,6,10,13,15,25,24,5,8,7,23,22,11,12,21,20,19,18,9,17,16,42,41,32,28,40,39,33,34,38,37,36,35,29,31,30/E:(1,2)(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;s13;s6s14;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d13;s9s15;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s26;s27;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/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;-1.5143,-.8772,0;-.1221,3.087,0;-.8655,-1.645,0;-.7645,3.8534,0;-1.2071,-2.5849,0;-.4274,4.7949,0;-2.1908,-2.7648,0;.5621,4.9717,0;-2.8396,-1.997,0;2.0722,5.8562,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-2.5046,-1.0493,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;-1.6373,2.2114,0;.6513,-2.5178,0;-2.2829,4.7234,0;-1.1994,-4.3349,0;-.4331,6.5449,0;-3.7025,-3.6464,0;2.9351,6.3616,0;-5.2312,-.6395,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3596,3.1762,0;-1.685,-.4073,0;.0495,2.6173,0;-.5451,-1.2612,0;-1.0854,3.4699,0;-.7145,-2.6705,0;-.9201,4.8796,0;-2.0173,-3.2337,0;.3891,5.4408,0;-3.1589,-2.3817,0;2.3249,5.4248,0;1.8195,6.2876,0;-4.1147,-.6983,0;-4.6083,-1.568,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;-2.0705,2.4612,0;.6521,-3.0178,0;-2.7151,4.472,0;-.7653,-4.583,0;-.867,6.7935,0;-3.7003,-4.1464,0;3.3696,6.1143,0;-5.2348,-.1395,0;
Duplicates	ChEBI191787_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191787_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191787_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191787_s0.sdf