CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190731_s0 (104635)

Formula C₂₇H₂₈O₁₃

MW 560.51

InChIKey BTVCJKZCRIHDPV-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.36

logP 1.2544

PSA 205.58

MR 137.016

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.0204

PM7_Total_Energy_ev -7532.07072

PM7_Electronic_Energy_ev -73128.06567

PM7_Dipole_Debye 5.30511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 489.02

PM7_COSMO_Volue_cubic_ang 612.04

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.7301995813838955

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[6-(6,7-dihydroxy-4-oxo-chromen-3-yl)-5-methoxy-2,2-dimethyl-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c2c(cc(c1O)O)occ(c2=O)c3c(cc4c(c3OC)CCC(O4)(C)C)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES COc1c2CCC(Oc2cc(c1c1coc2c(c1=O)cc(c(c2)O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)(C)C

InChI 1/C27H28O13/c1-27(2)5-4-10-16(40-27)8-17(38-26-22(33)20(31)21(32)24(39-26)25(34)35)18(23(10)36-3)12-9-37-15-7-14(29)13(28)6-11(15)19(12)30/h6-9,20-22,24,26,28-29,31-33H,4-5H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C27H28O13/c1-27(2)5-4-10-16(40-27)8-17(38-26-22(33)20(31)21(32)24(39-26)25(34)35)18(23(10)36-3)12-9-37-15-7-14(29)13(28)6-11(15)19(12)30/h6-9,20-22,24,26,28-29,31-33H,4-5H2,1-3H3,(H,34,35)/t20-,21+,22-,24+,26-/m0/s1

AuxInfo 1/1/N:25,26,27,17,18,1,2,3,13,6,4,14,9,11,7,8,10,5,15,21,20,22,12,19,16,23,24,33,34,28,37,36,38,29,35,40,30,39,32,31/E:(1,2)(34,35)/F:25,26,27,17,18,1,2,3,13,6,4,14,9,11,7,8,10,5,15,21,20,22,12,19,16,23,24,33,34,28,37,36,38,35,29,40,30,39,32,31/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s6;s1;s3d5;s2d9;s5d6;;s5d13;s4s14;;s6;s17;s16;s19;s20;s21;s22;s18;s24;s24;;d15;d16;s7s13;s8s24;s19s23;s9;s11;s16;s20;s21;s22;s10s23;s12s27;s1;s2;s3;s13;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;s36;s37;s38;/rC:.868,-.4978,0;.868,1.5138,0;5.2069,-2.0208,0;1.736,-.0012,0;4.3408,-.5059,0;6.0768,-.5068,0;1.7374,1.0057,0;6.0769,-1.5137,0;;4.3396,-1.5116,0;0,1.0057,0;5.2094,-.0092,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;1.1911,-2.8372,0;6.944,-.0059,0;7.8169,-.5066,0;1.8367,-3.6009,0;2.1802,-4.5456,0;3.1655,-4.7166,0;3.8107,-3.9526,0;3.4672,-3.0079,0;7.817,-1.5136,0;8.4179,-3.1572,0;9.5401,-1.2084,0;6.0765,1.4902,0;2.5999,-1.5032,0;1.5297,-1.8962,0;2.6052,1.5109,0;6.9441,-2.02,0;2.4784,-2.8273,0;-.8653,-.5013,0;-.8675,1.5031,0;.2069,-3.0144,0;2.1831,-6.2955,0;4.6799,-5.5935,0;4.6774,-3.4537,0;3.4714,-2.0079,0;5.2101,.9908,0;.8677,-.9978,0;.8678,2.0138,0;5.2061,-2.5208,0;3.911,1.2524,0;7.2646,.3777,0;6.6222,.3768,0;8.3094,-.5929,0;7.987,-.0364,0;1.4041,-3.8516,0;1.6878,-4.6327,0;2.9948,-5.1866,0;4.1313,-4.3364,0;3.9598,-2.9222,0;7.9483,-3.3289,0;8.8875,-2.9855,0;8.5896,-3.6268,0;9.6273,-1.7007,0;9.4529,-.7161,0;10.0325,-1.1212,0;6.3262,1.057,0;5.8268,1.9234,0;6.5097,1.7399,0;-.8646,-1.0013,0;-1.2998,1.2518,0;-.1159,-2.6326,0;1.7505,-6.5463,0;4.6793,-6.0935,0;5.1101,-3.7043,0;

Duplicates ChEBI190731_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190731_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190731_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190731_s0.sdf

Formula	C₂₇H₂₈O₁₃
MW	560.51
InChIKey	BTVCJKZCRIHDPV-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.36
logP	1.2544
PSA	205.58
MR	137.016
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.0204
PM7_Total_Energy_ev	-7532.07072
PM7_Electronic_Energy_ev	-73128.06567
PM7_Dipole_Debye	5.30511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	489.02
PM7_COSMO_Volue_cubic_ang	612.04
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.7301995813838955
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[6-(6,7-dihydroxy-4-oxo-chromen-3-yl)-5-methoxy-2,2-dimethyl-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc(c1O)O)occ(c2=O)c3c(cc4c(c3OC)CCC(O4)(C)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	COc1c2CCC(Oc2cc(c1c1coc2c(c1=O)cc(c(c2)O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)(C)C
InChI	1/C27H28O13/c1-27(2)5-4-10-16(40-27)8-17(38-26-22(33)20(31)21(32)24(39-26)25(34)35)18(23(10)36-3)12-9-37-15-7-14(29)13(28)6-11(15)19(12)30/h6-9,20-22,24,26,28-29,31-33H,4-5H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C27H28O13/c1-27(2)5-4-10-16(40-27)8-17(38-26-22(33)20(31)21(32)24(39-26)25(34)35)18(23(10)36-3)12-9-37-15-7-14(29)13(28)6-11(15)19(12)30/h6-9,20-22,24,26,28-29,31-33H,4-5H2,1-3H3,(H,34,35)/t20-,21+,22-,24+,26-/m0/s1
AuxInfo	1/1/N:25,26,27,17,18,1,2,3,13,6,4,14,9,11,7,8,10,5,15,21,20,22,12,19,16,23,24,33,34,28,37,36,38,29,35,40,30,39,32,31/E:(1,2)(34,35)/F:25,26,27,17,18,1,2,3,13,6,4,14,9,11,7,8,10,5,15,21,20,22,12,19,16,23,24,33,34,28,37,36,38,35,29,40,30,39,32,31/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s6;s1;s3d5;s2d9;s5d6;;s5d13;s4s14;;s6;s17;s16;s19;s20;s21;s22;s18;s24;s24;;d15;d16;s7s13;s8s24;s19s23;s9;s11;s16;s20;s21;s22;s10s23;s12s27;s1;s2;s3;s13;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;s36;s37;s38;/rC:.868,-.4978,0;.868,1.5138,0;5.2069,-2.0208,0;1.736,-.0012,0;4.3408,-.5059,0;6.0768,-.5068,0;1.7374,1.0057,0;6.0769,-1.5137,0;;4.3396,-1.5116,0;0,1.0057,0;5.2094,-.0092,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;1.1911,-2.8372,0;6.944,-.0059,0;7.8169,-.5066,0;1.8367,-3.6009,0;2.1802,-4.5456,0;3.1655,-4.7166,0;3.8107,-3.9526,0;3.4672,-3.0079,0;7.817,-1.5136,0;8.4179,-3.1572,0;9.5401,-1.2084,0;6.0765,1.4902,0;2.5999,-1.5032,0;1.5297,-1.8962,0;2.6052,1.5109,0;6.9441,-2.02,0;2.4784,-2.8273,0;-.8653,-.5013,0;-.8675,1.5031,0;.2069,-3.0144,0;2.1831,-6.2955,0;4.6799,-5.5935,0;4.6774,-3.4537,0;3.4714,-2.0079,0;5.2101,.9908,0;.8677,-.9978,0;.8678,2.0138,0;5.2061,-2.5208,0;3.911,1.2524,0;7.2646,.3777,0;6.6222,.3768,0;8.3094,-.5929,0;7.987,-.0364,0;1.4041,-3.8516,0;1.6878,-4.6327,0;2.9948,-5.1866,0;4.1313,-4.3364,0;3.9598,-2.9222,0;7.9483,-3.3289,0;8.8875,-2.9855,0;8.5896,-3.6268,0;9.6273,-1.7007,0;9.4529,-.7161,0;10.0325,-1.1212,0;6.3262,1.057,0;5.8268,1.9234,0;6.5097,1.7399,0;-.8646,-1.0013,0;-1.2998,1.2518,0;-.1159,-2.6326,0;1.7505,-6.5463,0;4.6793,-6.0935,0;5.1101,-3.7043,0;
Duplicates	ChEBI190731_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190731_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190731_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190731_s0.sdf