CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191455_s0 (105258)

Formula C₂₇H₃₂O₁₅

MW 596.54

InChIKey BEMHMJYMGFZFFQ-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 12

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.74

logP -2.9276

PSA 245.29

MR 135.215

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.19706

PM7_Total_Energy_ev -8176.28697

PM7_Electronic_Energy_ev -80174.97789

PM7_Dipole_Debye 6.13617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 525.27

PM7_COSMO_Volue_cubic_ang 647.42

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 3.344002836396642

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

SMILES c1ccc(cc1)C2C(C(=O)c3c(cc(cc3OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O2)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)[C@@H]([C@H](O3)c2ccccc2)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

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

InChI_3D 1S/C27H32O15/c28-8-14-17(31)19(33)22(36)27(40-14)42-25-15(9-29)41-26(23(37)21(25)35)39-13-7-11(30)6-12-16(13)18(32)20(34)24(38-12)10-4-2-1-3-5-10/h1-7,14-15,17,19-31,33-37H,8-9H2/t14-,15-,17-,19-,20-,21+,22-,23+,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,26,27,9,11,10,12,22,23,8,18,13,16,15,17,20,21,14,19,24,25,39,40,32,36,28,34,33,35,37,38,29,41,30,31,42/E:(2,3)(4,5)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s9;s13s14;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d13;s10s14;s22s25;s23s24;s11;s15;s16;s17;s18;s20;s21;s26;s27;s12s24;s19s25;s1;s2;s3;s4;s5;s6;s7;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;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-4.4268,-6.3387,0;-1.333,-3.1067,0;-3.7942,-7.1132,0;-.6958,-3.8775,0;-4.0778,-5.4015,0;-.9895,-2.1675,0;-2.8025,-6.9489,0;.2949,-3.7073,0;.0012,-1.9973,0;-3.0861,-5.2372,0;-1.0836,-7.2773,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.4435,-6.01,0;.6484,-2.7664,0;-.8675,1.5031,0;5.2002,.2965,0;-5.9341,-5.4495,0;-2.8455,-2.2264,0;-5.3204,-7.9695,0;-4.0614,-3.6516,0;-.986,-1.1675,0;-.1014,-7.465,0;2.999,-4.2076,0;.8675,-1.4978,0;-2.2169,-4.7428,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;-4.7525,-6.7181,0;-1.6565,-3.488,0;-3.6285,-7.5849,0;-.5274,-4.3482,0;-4.5695,-5.3106,0;-1.4817,-2.0794,0;-2.8087,-7.4488,0;.2916,-4.2073,0;-.1686,-1.5271,0;-3.2532,-4.766,0;-1.1775,-7.7684,0;-.9898,-6.7862,0;1.9247,-4.5173,0;2.1066,-3.534,0;-1.2998,1.2518,0;5.5207,-.0873,0;-6.3694,-5.6955,0;-3.2794,-2.4749,0;-5.3265,-8.4695,0;-4.4921,-3.3976,0;-1.4182,-.916,0;.0629,-7.9372,0;3.166,-4.6788,0;

Duplicates ChEBI191455_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191455_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191455_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191455_s0.sdf

Formula	C₂₇H₃₂O₁₅
MW	596.54
InChIKey	BEMHMJYMGFZFFQ-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	12
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.74
logP	-2.9276
PSA	245.29
MR	135.215
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.19706
PM7_Total_Energy_ev	-8176.28697
PM7_Electronic_Energy_ev	-80174.97789
PM7_Dipole_Debye	6.13617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	525.27
PM7_COSMO_Volue_cubic_ang	647.42
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	3.344002836396642
OPENEYE_Name	(2~{R},3~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,7-dihydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2C(C(=O)c3c(cc(cc3OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O2)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)[C@@H]([C@H](O3)c2ccccc2)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C27H32O15/c28-8-14-17(31)19(33)22(36)27(40-14)42-25-15(9-29)41-26(23(37)21(25)35)39-13-7-11(30)6-12-16(13)18(32)20(34)24(38-12)10-4-2-1-3-5-10/h1-7,14-15,17,19-31,33-37H,8-9H2
InChI_3D	1S/C27H32O15/c28-8-14-17(31)19(33)22(36)27(40-14)42-25-15(9-29)41-26(23(37)21(25)35)39-13-7-11(30)6-12-16(13)18(32)20(34)24(38-12)10-4-2-1-3-5-10/h1-7,14-15,17,19-31,33-37H,8-9H2/t14-,15-,17-,19-,20-,21+,22-,23+,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,26,27,9,11,10,12,22,23,8,18,13,16,15,17,20,21,14,19,24,25,39,40,32,36,28,34,33,35,37,38,29,41,30,31,42/E:(2,3)(4,5)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s9;s13s14;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d13;s10s14;s22s25;s23s24;s11;s15;s16;s17;s18;s20;s21;s26;s27;s12s24;s19s25;s1;s2;s3;s4;s5;s6;s7;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;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-4.4268,-6.3387,0;-1.333,-3.1067,0;-3.7942,-7.1132,0;-.6958,-3.8775,0;-4.0778,-5.4015,0;-.9895,-2.1675,0;-2.8025,-6.9489,0;.2949,-3.7073,0;.0012,-1.9973,0;-3.0861,-5.2372,0;-1.0836,-7.2773,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.4435,-6.01,0;.6484,-2.7664,0;-.8675,1.5031,0;5.2002,.2965,0;-5.9341,-5.4495,0;-2.8455,-2.2264,0;-5.3204,-7.9695,0;-4.0614,-3.6516,0;-.986,-1.1675,0;-.1014,-7.465,0;2.999,-4.2076,0;.8675,-1.4978,0;-2.2169,-4.7428,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;-4.7525,-6.7181,0;-1.6565,-3.488,0;-3.6285,-7.5849,0;-.5274,-4.3482,0;-4.5695,-5.3106,0;-1.4817,-2.0794,0;-2.8087,-7.4488,0;.2916,-4.2073,0;-.1686,-1.5271,0;-3.2532,-4.766,0;-1.1775,-7.7684,0;-.9898,-6.7862,0;1.9247,-4.5173,0;2.1066,-3.534,0;-1.2998,1.2518,0;5.5207,-.0873,0;-6.3694,-5.6955,0;-3.2794,-2.4749,0;-5.3265,-8.4695,0;-4.4921,-3.3976,0;-1.4182,-.916,0;.0629,-7.9372,0;3.166,-4.6788,0;
Duplicates	ChEBI191455_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191455_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191455_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191455_s0.sdf