CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181304_s0 (96909)

Formula C₂₅H₃₈O₁₂

MW 530.57

InChIKey TYXFVKGQQWDJKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.53

logP -2.9751

PSA 206.6

MR 123.512

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.11256

PM7_Total_Energy_ev -7126.76646

PM7_Electronic_Energy_ev -76065.07171

PM7_Dipole_Debye 6.107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 427.01

PM7_COSMO_Volue_cubic_ang 599.75

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 9.984

PM7_Global_Hardness_ev 4.992

PM7_Global_Softness_ev 0.20032051282051283

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.248

PM7_Electrophilicity_ev 2.551302984775641

OPENEYE_Name (1~{R},2~{R},3~{R},6~{R},7~{R},8~{S},9~{R},12~{S},13~{R},14~{R},15~{S},16~{S})-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-4-en-11-one

SMILES C1=CC(C2C(C3C4(C(C(=O)O3)C(C(C(C4C2(C1OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C)O)(C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2C=C[C@@]([C@@H]3[C@@]2(C)[C@H]2[C@H](O)[C@H](O)[C@@H]([C@H]4[C@]2([C@H]([C@H]3O)OC4=O)C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3

InChI_3D 1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20+,22+,23-,24+,25-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,25,8,16,4,5,12,14,13,11,15,10,6,7,9,3,17,18,19,20,36,31,33,32,30,34,29,26,35,28,37,27/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s5;;s6s9;s7;s8s11;;s13;s13;s14;s15;s2s6;s4s6s7;s5s7s9;s8;s18;s19;s20;s16;d3;s3s9;s16s17;s10;s11;s12;s13;s14;s15;s18;s25;s4s17;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;s35;s36;/rC:0,1.0273,0;;5.3118,1.0353,0;.8866,1.5462,0;4.4381,1.5218,0;1.7746,0,0;2.6635,1.5469,0;4.4538,2.5485,0;3.5546,-.0001,0;2.66,-.5097,0;2.6713,2.5714,0;3.5704,3.0733,0;-1.2785,4.5732,0;-.4169,5.0808,0;-1.2755,3.5732,0;.4566,4.5834,0;-.402,3.0757,0;.8866,-.5084,0;1.7733,1.0273,0;3.5469,1.022,0;5.436,2.3607,0;-.2373,-1.8498,0;.9061,.5293,0;3.5594,2.0219,0;1.0421,6.2325,0;6.172,1.5452,0;5.3194,.0131,0;.4684,3.5783,0;3.7803,-1.8541,0;1.6848,2.4075,0;2.4641,4.4293,0;-3.0004,4.2608,0;-1.5523,6.4125,0;-1.8659,1.9258,0;2.0096,-1.8506,0;1.3767,7.1749,0;.2423,2.311,0;-.4338,1.276,0;-.4326,-.2506,0;1.2087,1.9286,0;4.4389,1.0218,0;2.2073,.2505,0;2.6616,1.0469,0;4.6311,3.016,0;3.6844,-.483,0;2.3382,-.8924,0;2.506,3.0433,0;3.8968,3.4521,0;-1.4528,5.0418,0;-.0982,5.4661,0;-1.7683,3.658,0;.9498,4.5014,0;-.7219,2.6914,0;5.5299,2.8519,0;5.3421,1.8696,0;5.9271,2.2669,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;.6571,.9629,0;1.1551,.0957,0;.4725,.2803,0;3.0594,2.0282,0;4.0594,2.0157,0;3.5657,2.5219,0;.5709,6.3998,0;1.5133,6.0652,0;3.6076,-2.3234,0;1.3672,2.7937,0;2.6416,4.8967,0;-3.3237,4.6422,0;-1.385,6.8837,0;-2.3579,1.8365,0;1.8379,-2.3202,0;1.0523,7.5554,0;

Duplicates ChEBI181304_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181304_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181304_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181304_s0.sdf

Formula	C₂₅H₃₈O₁₂
MW	530.57
InChIKey	TYXFVKGQQWDJKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.53
logP	-2.9751
PSA	206.6
MR	123.512
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.11256
PM7_Total_Energy_ev	-7126.76646
PM7_Electronic_Energy_ev	-76065.07171
PM7_Dipole_Debye	6.107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	427.01
PM7_COSMO_Volue_cubic_ang	599.75
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	9.984
PM7_Global_Hardness_ev	4.992
PM7_Global_Softness_ev	0.20032051282051283
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.248
PM7_Electrophilicity_ev	2.551302984775641
OPENEYE_Name	(1~{R},2~{R},3~{R},6~{R},7~{R},8~{S},9~{R},12~{S},13~{R},14~{R},15~{S},16~{S})-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-4-en-11-one
SMILES	C1=CC(C2C(C3C4(C(C(=O)O3)C(C(C(C4C2(C1OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C)O)(C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2C=C[C@@]([C@@H]3[C@@]2(C)[C@H]2[C@H](O)[C@H](O)[C@@H]([C@H]4[C@]2([C@H]([C@H]3O)OC4=O)C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3
InChI_3D	1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20+,22+,23-,24+,25-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,25,8,16,4,5,12,14,13,11,15,10,6,7,9,3,17,18,19,20,36,31,33,32,30,34,29,26,35,28,37,27/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s5;;s6s9;s7;s8s11;;s13;s13;s14;s15;s2s6;s4s6s7;s5s7s9;s8;s18;s19;s20;s16;d3;s3s9;s16s17;s10;s11;s12;s13;s14;s15;s18;s25;s4s17;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;s35;s36;/rC:0,1.0273,0;;5.3118,1.0353,0;.8866,1.5462,0;4.4381,1.5218,0;1.7746,0,0;2.6635,1.5469,0;4.4538,2.5485,0;3.5546,-.0001,0;2.66,-.5097,0;2.6713,2.5714,0;3.5704,3.0733,0;-1.2785,4.5732,0;-.4169,5.0808,0;-1.2755,3.5732,0;.4566,4.5834,0;-.402,3.0757,0;.8866,-.5084,0;1.7733,1.0273,0;3.5469,1.022,0;5.436,2.3607,0;-.2373,-1.8498,0;.9061,.5293,0;3.5594,2.0219,0;1.0421,6.2325,0;6.172,1.5452,0;5.3194,.0131,0;.4684,3.5783,0;3.7803,-1.8541,0;1.6848,2.4075,0;2.4641,4.4293,0;-3.0004,4.2608,0;-1.5523,6.4125,0;-1.8659,1.9258,0;2.0096,-1.8506,0;1.3767,7.1749,0;.2423,2.311,0;-.4338,1.276,0;-.4326,-.2506,0;1.2087,1.9286,0;4.4389,1.0218,0;2.2073,.2505,0;2.6616,1.0469,0;4.6311,3.016,0;3.6844,-.483,0;2.3382,-.8924,0;2.506,3.0433,0;3.8968,3.4521,0;-1.4528,5.0418,0;-.0982,5.4661,0;-1.7683,3.658,0;.9498,4.5014,0;-.7219,2.6914,0;5.5299,2.8519,0;5.3421,1.8696,0;5.9271,2.2669,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;.6571,.9629,0;1.1551,.0957,0;.4725,.2803,0;3.0594,2.0282,0;4.0594,2.0157,0;3.5657,2.5219,0;.5709,6.3998,0;1.5133,6.0652,0;3.6076,-2.3234,0;1.3672,2.7937,0;2.6416,4.8967,0;-3.3237,4.6422,0;-1.385,6.8837,0;-2.3579,1.8365,0;1.8379,-2.3202,0;1.0523,7.5554,0;
Duplicates	ChEBI181304_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181304_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181304_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181304_s0.sdf