CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7502 (3348)

Formula C₂₇H₃₂O₁₅

MW 596.54

InChIKey OBKKEZLIABHSGY-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 15

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.05

logP -1.4596

PSA 245.29

MR 136.937

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -582.68542

PM7_Total_Energy_ev -8177.2046

PM7_Electronic_Energy_ev -79365.95707

PM7_Dipole_Debye 4.215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 530.9

PM7_COSMO_Volue_cubic_ang 650.34

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.8205186796921256

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

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O2)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3

InChI_3D 1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

AuxInfo 1/0/N:26,1,2,3,5,4,14,27,22,7,11,9,10,12,13,15,8,23,6,18,19,16,17,20,21,24,25,40,32,33,34,28,37,38,35,36,39,30,41,29,31,42/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s8s15;s22s24;s23s25;s9;s10;s12;s16;s17;s18;s19;s20;s27;s11s25;s21s24;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:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.5737,2.5753,0;-.5834,4.9639,0;-4.9277,3.5106,0;.4031,4.8,0;-3.5876,2.4086,0;-1.2231,4.1953,0;-4.2892,4.287,0;.7535,3.8578,0;-2.9492,3.185,0;-.8728,3.2531,0;-3.9602,5.2313,0;2.2612,4.7462,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.2967,4.1281,0;.1173,3.0796,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-4.558,.8254,0;-2.1041,5.8299,0;-6.4328,2.6177,0;.3876,6.5499,0;-2.0643,1.5471,0;3.1227,5.2539,0;-.8675,1.5031,0;-2.0861,3.6901,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-5.0651,2.4832,0;-.4161,5.4351,0;-5.2532,3.8901,0;.8948,4.8907,0;-3.7549,1.9374,0;-1.5464,4.5767,0;-4.7252,4.5318,0;1.079,3.4783,0;-2.6247,2.8045,0;-1.3647,3.1638,0;-4.4324,5.3958,0;-3.4881,5.0668,0;-3.7957,5.7035,0;2.0073,5.177,0;2.515,4.3155,0;4.5313,5.1473,0;6.3192,3.6996,0;.4343,-1.7476,0;-4.9888,.5715,0;-2.1071,6.3299,0;-6.8687,2.8626,0;.8184,6.8037,0;-2.0599,1.0472,0;3.1182,5.7539,0;

Duplicates ChEBI7502

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7502.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7502.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7502.sdf

Formula	C₂₇H₃₂O₁₅
MW	596.54
InChIKey	OBKKEZLIABHSGY-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	15
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.05
logP	-1.4596
PSA	245.29
MR	136.937
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-582.68542
PM7_Total_Energy_ev	-8177.2046
PM7_Electronic_Energy_ev	-79365.95707
PM7_Dipole_Debye	4.215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	530.9
PM7_COSMO_Volue_cubic_ang	650.34
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.8205186796921256
OPENEYE_Name	(2~{S})-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O2)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
InChI_3D	1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
AuxInfo	1/0/N:26,1,2,3,5,4,14,27,22,7,11,9,10,12,13,15,8,23,6,18,19,16,17,20,21,24,25,40,32,33,34,28,37,38,35,36,39,30,41,29,31,42/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s8s15;s22s24;s23s25;s9;s10;s12;s16;s17;s18;s19;s20;s27;s11s25;s21s24;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:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.5737,2.5753,0;-.5834,4.9639,0;-4.9277,3.5106,0;.4031,4.8,0;-3.5876,2.4086,0;-1.2231,4.1953,0;-4.2892,4.287,0;.7535,3.8578,0;-2.9492,3.185,0;-.8728,3.2531,0;-3.9602,5.2313,0;2.2612,4.7462,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.2967,4.1281,0;.1173,3.0796,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-4.558,.8254,0;-2.1041,5.8299,0;-6.4328,2.6177,0;.3876,6.5499,0;-2.0643,1.5471,0;3.1227,5.2539,0;-.8675,1.5031,0;-2.0861,3.6901,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-5.0651,2.4832,0;-.4161,5.4351,0;-5.2532,3.8901,0;.8948,4.8907,0;-3.7549,1.9374,0;-1.5464,4.5767,0;-4.7252,4.5318,0;1.079,3.4783,0;-2.6247,2.8045,0;-1.3647,3.1638,0;-4.4324,5.3958,0;-3.4881,5.0668,0;-3.7957,5.7035,0;2.0073,5.177,0;2.515,4.3155,0;4.5313,5.1473,0;6.3192,3.6996,0;.4343,-1.7476,0;-4.9888,.5715,0;-2.1071,6.3299,0;-6.8687,2.8626,0;.8184,6.8037,0;-2.0599,1.0472,0;3.1182,5.7539,0;
Duplicates	ChEBI7502
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7502.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7502.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7502.sdf