CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193036 (106495)

Formula C₃₄H₅₀O₁₂

MW 650.76

InChIKey GEXURBSESGZMHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.48

logP 0.2756

PSA 203.44

MR 163.264

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.29724

PM7_Total_Energy_ev -8395.22043

PM7_Electronic_Energy_ev -91046.18869

PM7_Dipole_Debye 4.17992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 587.36

PM7_COSMO_Volue_cubic_ang 768.82

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.353

PM7_Global_Hardness_ev 4.6765

PM7_Global_Softness_ev 0.21383513311237037

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.169125

PM7_Electrophilicity_ev 2.5477432107345237

OPENEYE_Name (2~{R})-4-methyl-2-[(1~{R})-1-[(5~{R},6~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-6-one

SMILES C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C3CCC4(C(C5CC(=C(C(=O)O5)COC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)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]([C@@]3([C@]2(C)C(=O)C=CC3)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H50O12/c1-16-12-22(45-29(41)19(16)15-44-30-28(40)27(39)26(38)23(14-35)46-30)17(2)33(42)11-8-20-18-13-25(37)34(43)9-5-6-24(36)32(34,4)21(18)7-10-31(20,33)3/h5-6,17-18,20-23,25-28,30,35,37-40,42-43H,7-15H2,1-4H3

InChI_3D 1S/C34H50O12/c1-16-12-22(45-29(41)19(16)15-44-30-28(40)27(39)26(38)23(14-35)46-30)17(2)33(42)11-8-20-18-13-25(37)34(43)9-5-6-24(36)32(34,4)21(18)7-10-31(20,33)3/h5-6,17-18,20-23,25-28,30,35,37-40,42-43H,7-15H2,1-4H3/t17-,18+,20+,21+,22-,23-,25-,26-,27+,28-,30-,31+,32+,33+,34+/m1/s1

AuxInfo 1/0/N:28,31,30,29,2,1,9,10,7,11,12,8,13,33,32,4,34,16,3,15,14,21,22,5,17,19,18,20,6,23,25,24,27,26,45,35,39,41,40,42,36,44,43,46,37,38/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;;s9;s10;s13s14s15;s13;;s18;s18;s8;s19;s20;s5s14;s11s15;s7s17s24;s12s25;s4;s24;s25;;s3;s22;s21s27s31;d5;d6;s6s21;s22s23;s17;s18;s19;s20;s26;s27;s33;s23s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s39;s40;s41;s42;s43;s44;s45;/rC:3.2396,8.1352,0;4.1852,8.4775,0;-.8675,.4975,0;;3.0575,7.1463,0;-.8675,1.5027,0;4.9486,7.8309,0;.8675,.4975,0;2.7,5.1782,0;4.8426,2.2372,0;2.5247,4.1814,0;3.8933,1.8921,0;5.3659,5.2095,0;3.6487,5.5169,0;4.2468,3.876,0;4.4214,4.8664,0;5.5406,6.1992,0;-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;3.8305,6.5031,0;3.2976,3.531,0;4.7765,6.8442,0;3.1146,2.5398,0;0,-1,0;4.0036,7.488,0;4.0609,2.885,0;.5342,3.4905,0;-1.7328,-.0038,0;-4.2153,1.7518,0;1.4725,3.1448,0;2.1172,6.8059,0;-1.735,2.0001,0;0,2.0104,0;-3.8067,-.0616,0;7.1844,5.5988,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;6.4213,7.4418,0;2.2399,1.0241,0;-3.882,2.6946,0;-2.5981,-.505,0;2.8581,8.4584,0;4.2736,8.9697,0;5.4184,7.6597,0;5.1997,8.2633,0;1.36,.5838,0;1.0376,.0273,0;2.6151,5.671,0;2.2,5.1791,0;5.0134,1.7672,0;5.3125,2.408,0;2.0549,4.3525,0;2.2744,3.7486,0;3.5111,1.5696,0;4.1438,1.4594,0;5.4524,4.717,0;5.8659,5.2093,0;4.1193,5.6857,0;4.745,3.9195,0;3.9515,4.6958,0;5.7915,6.6317,0;-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;4.496,7.4015,0;3.5111,7.5745,0;4.0901,7.9805,0;4.3839,3.2666,0;3.7379,2.5033,0;4.4426,2.5619,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.6867,1.9184,0;-3.7439,1.5851,0;1.6454,3.614,0;7.5678,5.9197,0;-5.5148,-3.6105,0;-7.3844,-1.3109,0;-2.5838,-3.1481,0;6.8041,7.1202,0;2.49,.5911,0;-4.207,3.0746,0;

Duplicates ChEBI193036

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193036.sdf

Formula	C₃₄H₅₀O₁₂
MW	650.76
InChIKey	GEXURBSESGZMHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.48
logP	0.2756
PSA	203.44
MR	163.264
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.29724
PM7_Total_Energy_ev	-8395.22043
PM7_Electronic_Energy_ev	-91046.18869
PM7_Dipole_Debye	4.17992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	587.36
PM7_COSMO_Volue_cubic_ang	768.82
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.353
PM7_Global_Hardness_ev	4.6765
PM7_Global_Softness_ev	0.21383513311237037
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.169125
PM7_Electrophilicity_ev	2.5477432107345237
OPENEYE_Name	(2~{R})-4-methyl-2-[(1~{R})-1-[(5~{R},6~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILES	C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C3CCC4(C(C5CC(=C(C(=O)O5)COC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)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]([C@@]3([C@]2(C)C(=O)C=CC3)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H50O12/c1-16-12-22(45-29(41)19(16)15-44-30-28(40)27(39)26(38)23(14-35)46-30)17(2)33(42)11-8-20-18-13-25(37)34(43)9-5-6-24(36)32(34,4)21(18)7-10-31(20,33)3/h5-6,17-18,20-23,25-28,30,35,37-40,42-43H,7-15H2,1-4H3
InChI_3D	1S/C34H50O12/c1-16-12-22(45-29(41)19(16)15-44-30-28(40)27(39)26(38)23(14-35)46-30)17(2)33(42)11-8-20-18-13-25(37)34(43)9-5-6-24(36)32(34,4)21(18)7-10-31(20,33)3/h5-6,17-18,20-23,25-28,30,35,37-40,42-43H,7-15H2,1-4H3/t17-,18+,20+,21+,22-,23-,25-,26-,27+,28-,30-,31+,32+,33+,34+/m1/s1
AuxInfo	1/0/N:28,31,30,29,2,1,9,10,7,11,12,8,13,33,32,4,34,16,3,15,14,21,22,5,17,19,18,20,6,23,25,24,27,26,45,35,39,41,40,42,36,44,43,46,37,38/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;;s9;s10;s13s14s15;s13;;s18;s18;s8;s19;s20;s5s14;s11s15;s7s17s24;s12s25;s4;s24;s25;;s3;s22;s21s27s31;d5;d6;s6s21;s22s23;s17;s18;s19;s20;s26;s27;s33;s23s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s39;s40;s41;s42;s43;s44;s45;/rC:3.2396,8.1352,0;4.1852,8.4775,0;-.8675,.4975,0;;3.0575,7.1463,0;-.8675,1.5027,0;4.9486,7.8309,0;.8675,.4975,0;2.7,5.1782,0;4.8426,2.2372,0;2.5247,4.1814,0;3.8933,1.8921,0;5.3659,5.2095,0;3.6487,5.5169,0;4.2468,3.876,0;4.4214,4.8664,0;5.5406,6.1992,0;-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;3.8305,6.5031,0;3.2976,3.531,0;4.7765,6.8442,0;3.1146,2.5398,0;0,-1,0;4.0036,7.488,0;4.0609,2.885,0;.5342,3.4905,0;-1.7328,-.0038,0;-4.2153,1.7518,0;1.4725,3.1448,0;2.1172,6.8059,0;-1.735,2.0001,0;0,2.0104,0;-3.8067,-.0616,0;7.1844,5.5988,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;6.4213,7.4418,0;2.2399,1.0241,0;-3.882,2.6946,0;-2.5981,-.505,0;2.8581,8.4584,0;4.2736,8.9697,0;5.4184,7.6597,0;5.1997,8.2633,0;1.36,.5838,0;1.0376,.0273,0;2.6151,5.671,0;2.2,5.1791,0;5.0134,1.7672,0;5.3125,2.408,0;2.0549,4.3525,0;2.2744,3.7486,0;3.5111,1.5696,0;4.1438,1.4594,0;5.4524,4.717,0;5.8659,5.2093,0;4.1193,5.6857,0;4.745,3.9195,0;3.9515,4.6958,0;5.7915,6.6317,0;-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;4.496,7.4015,0;3.5111,7.5745,0;4.0901,7.9805,0;4.3839,3.2666,0;3.7379,2.5033,0;4.4426,2.5619,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.6867,1.9184,0;-3.7439,1.5851,0;1.6454,3.614,0;7.5678,5.9197,0;-5.5148,-3.6105,0;-7.3844,-1.3109,0;-2.5838,-3.1481,0;6.8041,7.1202,0;2.49,.5911,0;-4.207,3.0746,0;
Duplicates	ChEBI193036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193036.sdf