CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187530_s0 (101946)

Formula C₃₂H₄₀O₁₅

MW 664.66

InChIKey SWHOWAZBASIDAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.04

logP -1.0352

PSA 245.29

MR 159.535

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -579.45742

PM7_Total_Energy_ev -8898.99408

PM7_Electronic_Energy_ev -90624.92931

PM7_Dipole_Debye 9.12211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 602.54

PM7_COSMO_Volue_cubic_ang 756.78

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.6814978333135464

OPENEYE_Name (2~{R})-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)O2)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)c(CC=C(C)C)c(cc3O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C32H40O15/c1-13(2)3-8-16-20(45-32-29(42)27(40)25(38)22(12-34)47-32)10-18(36)23-17(35)9-19(44-30(16)23)14-4-6-15(7-5-14)43-31-28(41)26(39)24(37)21(11-33)46-31/h3-7,10,19,21-22,24-29,31-34,36-42H,8-9,11-12H2,1-2H3

InChI_3D 1S/C32H40O15/c1-13(2)3-8-16-20(45-32-29(42)27(40)25(38)22(12-34)47-32)10-18(36)23-17(35)9-19(44-30(16)23)14-4-6-15(7-5-14)43-31-28(41)26(39)24(37)21(11-33)46-31/h3-7,10,19,21-22,24-29,31-34,36-42H,8-9,11-12H2,1-2H3/t19-,21+,22-,24+,25-,26+,27+,28+,29+,31+,32-/m1/s1

AuxInfo 1/0/N:28,29,14,1,2,3,4,30,16,5,31,32,15,7,10,8,13,11,17,12,24,25,6,20,21,18,19,22,23,9,26,27,44,45,33,37,40,41,38,39,42,43,46,34,47,35,36/E:(1,2)(4,5)(6,7)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;;;s18;s19;s18;s19;s20;s21;s22;s23;s15;s15;s8s14;s24;s25;d13;s9s17;s24s26;s25s27;s11;s18;s19;s20;s21;s22;s23;s31;s32;s10s26;s12s27;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:4.8077,2.1103,0;3.179,2.7081,0;5.1541,3.054,0;3.5253,3.6518,0;;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;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;7.4788,5.5218,0;-3.3584,.3957,0;7.1457,6.4648,0;-3.7096,1.332,0;6.8332,4.7582,0;-2.3728,.226,0;6.157,6.6459,0;-3.0688,2.1065,0;5.8444,4.9393,0;-1.732,1.0005,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;4.6508,7.5368,0;-2.737,3.0499,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.5013,5.884,0;-2.0768,1.9447,0;.8675,-1.4978,0;8.5961,4.1749,0;-3.3479,-1.3543,0;8.8717,6.7539,0;-5.2173,.4436,0;6.4858,3.8204,0;-1.5038,-.2688,0;3.7901,8.0459,0;-2.4052,3.9932,0;4.8591,4.7683,0;-.8675,1.5031,0;5.1275,1.726,0;2.6865,2.6219,0;5.6469,3.138,0;3.2038,4.0347,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.9137,5.7685,0;-3.8501,.305,0;7.1495,6.9648,0;-4.034,1.7125,0;7.265,4.5061,0;-2.5415,-.2447,0;6.332,7.1142,0;-3.504,2.3526,0;5.8421,4.4393,0;-1.4088,.6191,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;4.9053,7.9672,0;4.3962,7.1065,0;-3.2087,3.2158,0;-2.2654,2.884,0;1.3004,-1.748,0;9.089,4.259,0;-3.7794,-1.6068,0;9.0467,7.2223,0;-5.6525,.6898,0;6.8051,3.4356,0;-1.5008,-.7688,0;3.7953,8.5459,0;-2.7308,4.3727,0;

Duplicates ChEBI187530_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187530_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187530_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187530_s0.sdf

Formula	C₃₂H₄₀O₁₅
MW	664.66
InChIKey	SWHOWAZBASIDAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.04
logP	-1.0352
PSA	245.29
MR	159.535
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-579.45742
PM7_Total_Energy_ev	-8898.99408
PM7_Electronic_Energy_ev	-90624.92931
PM7_Dipole_Debye	9.12211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	602.54
PM7_COSMO_Volue_cubic_ang	756.78
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.6814978333135464
OPENEYE_Name	(2~{R})-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)O2)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)c(CC=C(C)C)c(cc3O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C32H40O15/c1-13(2)3-8-16-20(45-32-29(42)27(40)25(38)22(12-34)47-32)10-18(36)23-17(35)9-19(44-30(16)23)14-4-6-15(7-5-14)43-31-28(41)26(39)24(37)21(11-33)46-31/h3-7,10,19,21-22,24-29,31-34,36-42H,8-9,11-12H2,1-2H3
InChI_3D	1S/C32H40O15/c1-13(2)3-8-16-20(45-32-29(42)27(40)25(38)22(12-34)47-32)10-18(36)23-17(35)9-19(44-30(16)23)14-4-6-15(7-5-14)43-31-28(41)26(39)24(37)21(11-33)46-31/h3-7,10,19,21-22,24-29,31-34,36-42H,8-9,11-12H2,1-2H3/t19-,21+,22-,24+,25-,26+,27+,28+,29+,31+,32-/m1/s1
AuxInfo	1/0/N:28,29,14,1,2,3,4,30,16,5,31,32,15,7,10,8,13,11,17,12,24,25,6,20,21,18,19,22,23,9,26,27,44,45,33,37,40,41,38,39,42,43,46,34,47,35,36/E:(1,2)(4,5)(6,7)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;;;s18;s19;s18;s19;s20;s21;s22;s23;s15;s15;s8s14;s24;s25;d13;s9s17;s24s26;s25s27;s11;s18;s19;s20;s21;s22;s23;s31;s32;s10s26;s12s27;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:4.8077,2.1103,0;3.179,2.7081,0;5.1541,3.054,0;3.5253,3.6518,0;;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;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;7.4788,5.5218,0;-3.3584,.3957,0;7.1457,6.4648,0;-3.7096,1.332,0;6.8332,4.7582,0;-2.3728,.226,0;6.157,6.6459,0;-3.0688,2.1065,0;5.8444,4.9393,0;-1.732,1.0005,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;4.6508,7.5368,0;-2.737,3.0499,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.5013,5.884,0;-2.0768,1.9447,0;.8675,-1.4978,0;8.5961,4.1749,0;-3.3479,-1.3543,0;8.8717,6.7539,0;-5.2173,.4436,0;6.4858,3.8204,0;-1.5038,-.2688,0;3.7901,8.0459,0;-2.4052,3.9932,0;4.8591,4.7683,0;-.8675,1.5031,0;5.1275,1.726,0;2.6865,2.6219,0;5.6469,3.138,0;3.2038,4.0347,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.9137,5.7685,0;-3.8501,.305,0;7.1495,6.9648,0;-4.034,1.7125,0;7.265,4.5061,0;-2.5415,-.2447,0;6.332,7.1142,0;-3.504,2.3526,0;5.8421,4.4393,0;-1.4088,.6191,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;4.9053,7.9672,0;4.3962,7.1065,0;-3.2087,3.2158,0;-2.2654,2.884,0;1.3004,-1.748,0;9.089,4.259,0;-3.7794,-1.6068,0;9.0467,7.2223,0;-5.6525,.6898,0;6.8051,3.4356,0;-1.5008,-.7688,0;3.7953,8.5459,0;-2.7308,4.3727,0;
Duplicates	ChEBI187530_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187530_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187530_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187530_s0.sdf