CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187288 (101721)

Formula C₃₅H₃₂O₁₃

MW 660.63

InChIKey KANDXLFAMPKTSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.75

logP 4.0386

PSA 223.67

MR 169.048

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.8432

PM7_Total_Energy_ev -8569.50118

PM7_Electronic_Energy_ev -88445.28637

PM7_Dipole_Debye 2.484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 576.66

PM7_COSMO_Volue_cubic_ang 734.71

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.732750827182489

OPENEYE_Name [(4~{S},8~{R},9~{S})-4,8-bis(3,4-dihydroxyphenyl)-5-hydroxy-2-oxo-4,8,9,10-tetrahydro-3~{H}-pyrano[2,3-h]chromen-9-yl] (3~{S})-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate

SMILES c1cc(c(cc1C2c3c(c4c(cc3O)OC(C(C4)OC(=O)CC(CCc5ccc(c(c5)O)O)O)c6ccc(c(c6)O)O)OC(=O)C2)O)O

Canonical_SMILES O[C@H](CC(=O)O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c1c2OC(=O)C[C@H]1c1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O

InChI 1/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2

InChI_3D 1S/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30-,34+/m0/s1

AuxInfo 1/0/N:32,3,1,2,34,6,4,5,9,7,8,33,27,28,10,15,11,12,35,29,13,20,18,19,23,21,22,24,16,31,26,25,14,30,17,47,42,40,41,45,43,44,46,37,36,48,39,38/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1d7;s2d8;;;s3d9;d10s13;d13s14;s4;s5;s6;s7d18;s8d19;s9d20;s10d14;;;s13;s25;s11s14s28;s12;s27s30;s15;s26;s32;s33s34;d25;d26;s17s25;s16s30;s18;s19;s20;s21;s22;s23;s24;s35;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-1.9019,.8409,0;6.7489,.2677,0;11.8066,-3.5813,0;-2.8406,1.1858,0;7.5203,.9041,0;12.7466,-3.9227,0;-1.2987,2.4678,0;5.6409,1.6031,0;11.2096,-5.2105,0;3.0288,1.7326,0;-1.1301,1.4768,0;5.81,.6122,0;3.0202,-.024,0;1.5098,.8605,0;11.0373,-4.2202,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0092,2.1768,0;7.3512,1.895,0;12.9189,-4.913,0;-2.2391,2.8228,0;6.4106,2.2495,0;12.1513,-5.5619,0;2.0203,1.7335,0;.4981,-.8737,0;6.3451,-2.4929,0;3.5212,-.8973,0;;.5098,.866,0;5.0414,-.0275,0;4.5328,-.9029,0;10.0988,-3.8747,0;7.2835,-2.8384,0;9.1604,-3.5293,0;8.222,-3.1838,0;-.0076,-1.7364,0;5.5767,-3.1329,0;1.5058,-.8814,0;4.5383,.8534,0;-3.9478,2.5217,0;8.1226,2.5313,0;13.8589,-5.2543,0;-2.4068,3.8086,0;6.2424,3.2352,0;12.3228,-6.5471,0;1.5231,2.6011,0;8.5674,-2.2454,0;6.1751,-1.5075,0;-1.8181,.3479,0;6.833,-.2251,0;11.7209,-3.0887,0;-3.2251,.8662,0;7.9889,.7298,0;13.1298,-3.6016,0;-.9128,2.7857,0;5.1715,1.7753,0;10.8249,-5.5299,0;3.2806,2.1646,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-.3851,-.3189,0;-.3806,.3242,0;.5998,1.3578,0;5.4233,-.3502,0;4.4437,-1.3949,0;9.9261,-4.344,0;10.2716,-3.4055,0;7.4563,-2.3691,0;7.1108,-3.3076,0;8.9877,-3.9985,0;9.3331,-3.0601,0;8.0492,-3.653,0;-4.3318,2.2015,0;8.591,2.3563,0;14.2417,-4.9327,0;-2.8756,3.9825,0;6.6272,3.5545,0;12.7923,-6.7192,0;1.0231,2.6027,0;8.2474,-1.8612,0;

Duplicates ChEBI187288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187288.sdf

Formula	C₃₅H₃₂O₁₃
MW	660.63
InChIKey	KANDXLFAMPKTSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.75
logP	4.0386
PSA	223.67
MR	169.048
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.8432
PM7_Total_Energy_ev	-8569.50118
PM7_Electronic_Energy_ev	-88445.28637
PM7_Dipole_Debye	2.484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	576.66
PM7_COSMO_Volue_cubic_ang	734.71
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.732750827182489
OPENEYE_Name	[(4~{S},8~{R},9~{S})-4,8-bis(3,4-dihydroxyphenyl)-5-hydroxy-2-oxo-4,8,9,10-tetrahydro-3~{H}-pyrano[2,3-h]chromen-9-yl] (3~{S})-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate
SMILES	c1cc(c(cc1C2c3c(c4c(cc3O)OC(C(C4)OC(=O)CC(CCc5ccc(c(c5)O)O)O)c6ccc(c(c6)O)O)OC(=O)C2)O)O
Canonical_SMILES	O[C@H](CC(=O)O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c1c2OC(=O)C[C@H]1c1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O
InChI	1/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2
InChI_3D	1S/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30-,34+/m0/s1
AuxInfo	1/0/N:32,3,1,2,34,6,4,5,9,7,8,33,27,28,10,15,11,12,35,29,13,20,18,19,23,21,22,24,16,31,26,25,14,30,17,47,42,40,41,45,43,44,46,37,36,48,39,38/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1d7;s2d8;;;s3d9;d10s13;d13s14;s4;s5;s6;s7d18;s8d19;s9d20;s10d14;;;s13;s25;s11s14s28;s12;s27s30;s15;s26;s32;s33s34;d25;d26;s17s25;s16s30;s18;s19;s20;s21;s22;s23;s24;s35;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-1.9019,.8409,0;6.7489,.2677,0;11.8066,-3.5813,0;-2.8406,1.1858,0;7.5203,.9041,0;12.7466,-3.9227,0;-1.2987,2.4678,0;5.6409,1.6031,0;11.2096,-5.2105,0;3.0288,1.7326,0;-1.1301,1.4768,0;5.81,.6122,0;3.0202,-.024,0;1.5098,.8605,0;11.0373,-4.2202,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0092,2.1768,0;7.3512,1.895,0;12.9189,-4.913,0;-2.2391,2.8228,0;6.4106,2.2495,0;12.1513,-5.5619,0;2.0203,1.7335,0;.4981,-.8737,0;6.3451,-2.4929,0;3.5212,-.8973,0;;.5098,.866,0;5.0414,-.0275,0;4.5328,-.9029,0;10.0988,-3.8747,0;7.2835,-2.8384,0;9.1604,-3.5293,0;8.222,-3.1838,0;-.0076,-1.7364,0;5.5767,-3.1329,0;1.5058,-.8814,0;4.5383,.8534,0;-3.9478,2.5217,0;8.1226,2.5313,0;13.8589,-5.2543,0;-2.4068,3.8086,0;6.2424,3.2352,0;12.3228,-6.5471,0;1.5231,2.6011,0;8.5674,-2.2454,0;6.1751,-1.5075,0;-1.8181,.3479,0;6.833,-.2251,0;11.7209,-3.0887,0;-3.2251,.8662,0;7.9889,.7298,0;13.1298,-3.6016,0;-.9128,2.7857,0;5.1715,1.7753,0;10.8249,-5.5299,0;3.2806,2.1646,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-.3851,-.3189,0;-.3806,.3242,0;.5998,1.3578,0;5.4233,-.3502,0;4.4437,-1.3949,0;9.9261,-4.344,0;10.2716,-3.4055,0;7.4563,-2.3691,0;7.1108,-3.3076,0;8.9877,-3.9985,0;9.3331,-3.0601,0;8.0492,-3.653,0;-4.3318,2.2015,0;8.591,2.3563,0;14.2417,-4.9327,0;-2.8756,3.9825,0;6.6272,3.5545,0;12.7923,-6.7192,0;1.0231,2.6027,0;8.2474,-1.8612,0;
Duplicates	ChEBI187288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187288.sdf