CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193029 (106491)

Formula C₃₄H₄₈O₁₂

MW 648.75

InChIKey KWIFYNJSBRPQGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.25

logP 0.292

PSA 195.74

MR 161.073

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.7164

PM7_Total_Energy_ev -8366.51054

PM7_Electronic_Energy_ev -89426.73719

PM7_Dipole_Debye 3.93851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 587.43

PM7_COSMO_Volue_cubic_ang 762.19

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 9.437

PM7_Global_Hardness_ev 4.7185

PM7_Global_Softness_ev 0.2119317579739324

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -1.179625

PM7_Electrophilicity_ev 2.8285177757762

OPENEYE_Name (1~{S},2~{R},6~{S},7~{R},9~{R},11~{S},12~{S},15~{S},16~{S})-6,15-dihydroxy-2,16-dimethyl-15-[(1~{R})-1-[(2~{R})-4-methyl-6-oxo-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

SMILES C1=CC(C23C(O2)CC4C(C3(C1=O)C)CCC5(C4CCC5(C(C6CC(=C(C(=O)O6)COC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3

InChI_3D 1S/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+,28-,30-,31+,32+,33+,34-/m1/s1

AuxInfo 1/0/N:28,31,30,29,1,2,8,9,10,11,7,12,33,32,4,34,16,3,15,14,21,22,5,13,17,19,18,20,6,23,25,24,27,26,45,35,40,42,41,43,36,44,46,37,39,38/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s4;;;s8;s9;;s2;s8;s9;s12s14s15;s12;;s18;s18;s7;s19;s20;s5s14;s10s15;s13s17s24;s11s25;s4;s24;s25;;s3;s22;s21s27s31;d5;d6;s6s21;s17s26;s22s23;s13;s18;s19;s20;s27;s33;s23s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;s45;/rC:2.2176,8.7961,0;1.501,9.4935,0;-.8675,.4975,0;;1.9719,7.8267,0;-.8675,1.5027,0;.8675,.4975,0;1.4804,5.888,0;-1.3291,4.8783,0;1.2346,4.9187,0;-1.1593,3.8929,0;-.9152,7.0112,0;.5387,9.2217,0;.7638,6.5855,0;-.4443,5.3443,0;-.1986,6.3137,0;-.6694,7.9805,0;-5.0906,-1.6086,0;-5.4404,-.6717,0;-4.1054,-1.7798,0;.8675,1.5027,0;-4.7985,.1018,0;-3.4634,-1.0063,0;1.0095,7.5549,0;.2723,4.6469,0;.2929,8.2523,0;-.1696,3.7498,0;0,-1,0;1.2553,8.5242,0;.518,5.6162,0;2.4108,2.7991,0;-1.7328,-.0038,0;-4.2153,1.7518,0;1.4725,3.1448,0;2.6885,7.1292,0;-1.735,2.0001,0;0,2.0104,0;-.4237,8.9498,0;-3.8067,-.0616,0;.438,10.2166,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;-.4153,2.7805,0;-3.882,2.6946,0;-2.5981,-.505,0;2.6988,8.932,0;1.6239,9.9782,0;1.36,.5838,0;1.0376,.0273,0;1.7616,6.3015,0;1.9364,5.6829,0;-1.8103,4.7424,0;-1.5146,5.3427,0;1.7333,4.8819,0;1.285,4.4212,0;-1.1787,3.3932,0;-1.6582,3.8599,0;-1.1964,6.5977,0;-1.3711,7.2163,0;.04,9.2585,0;1.245,6.7215,0;-.8371,5.6537,0;-.0757,6.7983,0;-1.1541,8.1034,0;-5.5825,-1.6985,0;-5.7643,-.2907,0;-4.2748,-2.2502,0;1.3597,1.4149,0;-5.2333,.3486,0;-3.1407,-1.3882,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.7706,8.6471,0;1.7399,8.4013,0;1.3781,9.0089,0;.0334,5.7391,0;1.0027,5.4933,0;.6409,6.1009,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.6867,1.9184,0;-3.7439,1.5851,0;1.6454,3.614,0;-.0179,10.4218,0;-5.5148,-3.6105,0;-7.3844,-1.3109,0;-2.5838,-3.1481,0;-.057,2.4317,0;-4.207,3.0746,0;

Duplicates ChEBI193029

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193029.sdf

Formula	C₃₄H₄₈O₁₂
MW	648.75
InChIKey	KWIFYNJSBRPQGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.25
logP	0.292
PSA	195.74
MR	161.073
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.7164
PM7_Total_Energy_ev	-8366.51054
PM7_Electronic_Energy_ev	-89426.73719
PM7_Dipole_Debye	3.93851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	587.43
PM7_COSMO_Volue_cubic_ang	762.19
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	9.437
PM7_Global_Hardness_ev	4.7185
PM7_Global_Softness_ev	0.2119317579739324
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-1.179625
PM7_Electrophilicity_ev	2.8285177757762
OPENEYE_Name	(1~{S},2~{R},6~{S},7~{R},9~{R},11~{S},12~{S},15~{S},16~{S})-6,15-dihydroxy-2,16-dimethyl-15-[(1~{R})-1-[(2~{R})-4-methyl-6-oxo-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
SMILES	C1=CC(C23C(O2)CC4C(C3(C1=O)C)CCC5(C4CCC5(C(C6CC(=C(C(=O)O6)COC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3
InChI_3D	1S/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+,28-,30-,31+,32+,33+,34-/m1/s1
AuxInfo	1/0/N:28,31,30,29,1,2,8,9,10,11,7,12,33,32,4,34,16,3,15,14,21,22,5,13,17,19,18,20,6,23,25,24,27,26,45,35,40,42,41,43,36,44,46,37,39,38/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s4;;;s8;s9;;s2;s8;s9;s12s14s15;s12;;s18;s18;s7;s19;s20;s5s14;s10s15;s13s17s24;s11s25;s4;s24;s25;;s3;s22;s21s27s31;d5;d6;s6s21;s17s26;s22s23;s13;s18;s19;s20;s27;s33;s23s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;s45;/rC:2.2176,8.7961,0;1.501,9.4935,0;-.8675,.4975,0;;1.9719,7.8267,0;-.8675,1.5027,0;.8675,.4975,0;1.4804,5.888,0;-1.3291,4.8783,0;1.2346,4.9187,0;-1.1593,3.8929,0;-.9152,7.0112,0;.5387,9.2217,0;.7638,6.5855,0;-.4443,5.3443,0;-.1986,6.3137,0;-.6694,7.9805,0;-5.0906,-1.6086,0;-5.4404,-.6717,0;-4.1054,-1.7798,0;.8675,1.5027,0;-4.7985,.1018,0;-3.4634,-1.0063,0;1.0095,7.5549,0;.2723,4.6469,0;.2929,8.2523,0;-.1696,3.7498,0;0,-1,0;1.2553,8.5242,0;.518,5.6162,0;2.4108,2.7991,0;-1.7328,-.0038,0;-4.2153,1.7518,0;1.4725,3.1448,0;2.6885,7.1292,0;-1.735,2.0001,0;0,2.0104,0;-.4237,8.9498,0;-3.8067,-.0616,0;.438,10.2166,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;-.4153,2.7805,0;-3.882,2.6946,0;-2.5981,-.505,0;2.6988,8.932,0;1.6239,9.9782,0;1.36,.5838,0;1.0376,.0273,0;1.7616,6.3015,0;1.9364,5.6829,0;-1.8103,4.7424,0;-1.5146,5.3427,0;1.7333,4.8819,0;1.285,4.4212,0;-1.1787,3.3932,0;-1.6582,3.8599,0;-1.1964,6.5977,0;-1.3711,7.2163,0;.04,9.2585,0;1.245,6.7215,0;-.8371,5.6537,0;-.0757,6.7983,0;-1.1541,8.1034,0;-5.5825,-1.6985,0;-5.7643,-.2907,0;-4.2748,-2.2502,0;1.3597,1.4149,0;-5.2333,.3486,0;-3.1407,-1.3882,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.7706,8.6471,0;1.7399,8.4013,0;1.3781,9.0089,0;.0334,5.7391,0;1.0027,5.4933,0;.6409,6.1009,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.6867,1.9184,0;-3.7439,1.5851,0;1.6454,3.614,0;-.0179,10.4218,0;-5.5148,-3.6105,0;-7.3844,-1.3109,0;-2.5838,-3.1481,0;-.057,2.4317,0;-4.207,3.0746,0;
Duplicates	ChEBI193029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193029.sdf