CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191996 (105696)

Formula C₂₃H₃₂O₁₃

MW 516.5

InChIKey PDSOUSYYTLHECG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.61

logP -2.306

PSA 190.67

MR 114.128

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.08397

PM7_Total_Energy_ev -7095.30899

PM7_Electronic_Energy_ev -70971.25905

PM7_Dipole_Debye 6.10957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 421.75

PM7_COSMO_Volue_cubic_ang 565.18

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 2.6378905782137325

OPENEYE_Name [(1~{S},2~{R},3~{S},7~{S},9~{R},11~{S},14~{S})-14-hydroxy-3,9-dimethyl-6-oxo-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,8,10-trioxatetracyclo[9.3.1.0^{1,9}.0^{2,7}]pentadec-12-en-12-yl]methyl acetate

SMILES C1(=C(C(C23CC1OC2(OC4C3C(COC4=O)C)C)O)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C

Canonical_SMILES OC[C@H]1O[C@H](OC2=C(COC(=O)C)[C@H]3O[C@]4([C@@]([C@@H]2O)(C3)[C@H]2[C@H](C)COC(=O)[C@H]2O4)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3

InChI_3D 1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3/t8-,11+,12-,13+,14-,15+,16-,18+,19-,21-,22-,23+/m1/s1

AuxInfo 1/0/N:20,19,21,5,23,6,22,11,4,1,7,15,10,13,12,14,2,9,8,3,16,18,17,34,25,32,31,33,30,24,36,26,29,35,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1s5;s2;s3;s9;s6s10;;s12;s12;s13;s14;s5s8s10;s17;s4;s11;s18;s1;s15;d3;d4;s3s6;s7s18;s9s18;s15s16;s8;s12;s13;s14;s23;s2s16;s4s22;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;s32;s33;s34;/rC:.9883,4.1195,0;.5734,3.2096,0;1.0408,4.1482,0;4.2558,3.3219,0;1.0304,5.8802,0;2.5356,5.0232,0;.5356,5.0111,0;.6025,7.5886,0;.5356,5.0111,0;1.0304,5.8802,0;2.0303,5.8862,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3568,6.6193,0;-.5543,6.207,0;5.2556,3.3429,0;3.6712,6.4947,0;-1.4233,6.7018,0;2.7379,4.1562,0;-1.4725,3.1448,0;.5461,3.2791,0;3.7741,2.4456,0;2.0408,4.1542,0;-.4438,5.2131,0;-.4438,5.2131,0;0,2.0104,0;1.2445,8.3553,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7377,4.1772,0;1.4366,5.5887,0;1.3627,6.2538,0;2.9205,4.7042,0;2.9166,5.3469,0;.2321,4.6138,0;1.0477,7.361,0;.3295,5.4667,0;1.231,6.3382,0;1.9406,6.3781,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.2661,2.843,0;5.2451,3.8428,0;5.7555,3.3534,0;3.845,6.0259,0;3.4973,6.9635,0;4.14,6.6685,0;-1.176,7.1363,0;-1.6707,6.2673,0;-1.8579,6.9492,0;2.7484,3.6563,0;2.7274,4.6561,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.073,8.825,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI191996

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191996.sdf

Formula	C₂₃H₃₂O₁₃
MW	516.5
InChIKey	PDSOUSYYTLHECG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.61
logP	-2.306
PSA	190.67
MR	114.128
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.08397
PM7_Total_Energy_ev	-7095.30899
PM7_Electronic_Energy_ev	-70971.25905
PM7_Dipole_Debye	6.10957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	421.75
PM7_COSMO_Volue_cubic_ang	565.18
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	2.6378905782137325
OPENEYE_Name	[(1~{S},2~{R},3~{S},7~{S},9~{R},11~{S},14~{S})-14-hydroxy-3,9-dimethyl-6-oxo-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,8,10-trioxatetracyclo[9.3.1.0^{1,9}.0^{2,7}]pentadec-12-en-12-yl]methyl acetate
SMILES	C1(=C(C(C23CC1OC2(OC4C3C(COC4=O)C)C)O)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C
Canonical_SMILES	OC[C@H]1O[C@H](OC2=C(COC(=O)C)[C@H]3O[C@]4([C@@]([C@@H]2O)(C3)[C@H]2[C@H](C)COC(=O)[C@H]2O4)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3
InChI_3D	1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3/t8-,11+,12-,13+,14-,15+,16-,18+,19-,21-,22-,23+/m1/s1
AuxInfo	1/0/N:20,19,21,5,23,6,22,11,4,1,7,15,10,13,12,14,2,9,8,3,16,18,17,34,25,32,31,33,30,24,36,26,29,35,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1s5;s2;s3;s9;s6s10;;s12;s12;s13;s14;s5s8s10;s17;s4;s11;s18;s1;s15;d3;d4;s3s6;s7s18;s9s18;s15s16;s8;s12;s13;s14;s23;s2s16;s4s22;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;s32;s33;s34;/rC:.9883,4.1195,0;.5734,3.2096,0;1.0408,4.1482,0;4.2558,3.3219,0;1.0304,5.8802,0;2.5356,5.0232,0;.5356,5.0111,0;.6025,7.5886,0;.5356,5.0111,0;1.0304,5.8802,0;2.0303,5.8862,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3568,6.6193,0;-.5543,6.207,0;5.2556,3.3429,0;3.6712,6.4947,0;-1.4233,6.7018,0;2.7379,4.1562,0;-1.4725,3.1448,0;.5461,3.2791,0;3.7741,2.4456,0;2.0408,4.1542,0;-.4438,5.2131,0;-.4438,5.2131,0;0,2.0104,0;1.2445,8.3553,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7377,4.1772,0;1.4366,5.5887,0;1.3627,6.2538,0;2.9205,4.7042,0;2.9166,5.3469,0;.2321,4.6138,0;1.0477,7.361,0;.3295,5.4667,0;1.231,6.3382,0;1.9406,6.3781,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.2661,2.843,0;5.2451,3.8428,0;5.7555,3.3534,0;3.845,6.0259,0;3.4973,6.9635,0;4.14,6.6685,0;-1.176,7.1363,0;-1.6707,6.2673,0;-1.8579,6.9492,0;2.7484,3.6563,0;2.7274,4.6561,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.073,8.825,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI191996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191996.sdf