CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180766 (96549)

Formula C₃₆H₅₀O₁₄

MW 706.78

InChIKey FOBLFFYOXRPILL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.63

logP -0.2627

PSA 229.74

MR 173.689

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.78847

PM7_Total_Energy_ev -9230.75305

PM7_Electronic_Energy_ev -104044.4397

PM7_Dipole_Debye 4.59392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 635.22

PM7_COSMO_Volue_cubic_ang 832.61

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.5809644187575325

OPENEYE_Name [(5~{R},6~{R},8~{R},9~{S},10~{R},13~{R},14~{R},15~{S})-5,6,14-trihydroxy-10,13-dimethyl-17-[(1~{S})-1-[(2~{R})-5-methyl-6-oxo-4-[[(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]-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate

SMILES C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C3(C(C=C4C(C5CC(=C(C(=O)O5)C)COC6C(C(C(C(O6)CO)O)O)O)C)OC(=O)C)O)C)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H](C2=C[C@@H]([C@@]3([C@]2(C)CC[C@H]2[C@H]3C[C@H]([C@@]3([C@]2(C)C(=O)C=CC3)O)O)O)OC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3

InChI_3D 1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3/t17-,20-,22+,23+,24+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36-/m0/s1

AuxInfo 1/0/N:29,33,30,31,32,2,1,12,10,13,11,14,3,35,34,4,36,9,6,16,5,17,22,23,7,18,15,20,19,21,8,24,25,26,27,28,48,39,37,42,44,43,45,38,46,47,50,49,40,41/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s4;;s2;s6;;s12;;s3;s12;s14s16;s14;;s19;s19;s11;s20;s21;s5s13;s7s16;s10s18s26;s15s17s25;s4;s9;s25;s26;;s6;s23;s5s22s33;d7;d8;d9;s8s22;s23s24;s18;s19;s20;s21;s27;s28;s35;s9s15;s24s34;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s42;s43;s44;s45;s46;s47;s48;/rC:-2.3802,7.7842,0;-2.0327,8.7279,0;2.8153,4.2613,0;-.8675,.4975,0;1.8182,4.0831,0;;-1.7412,7.0077,0;-.8675,1.5027,0;4.8696,5.5061,0;-1.0462,8.895,0;.8675,.4975,0;-.4666,5.4662,0;.1827,4.6899,0;1.2273,7.525,0;3.1631,5.2096,0;-.1143,6.4099,0;.8811,6.5817,0;.583,8.2963,0;-.2945,-4.71,0;-1.2805,-4.543,0;.3475,-3.9432,0;.8675,1.5027,0;-1.628,-3.5998,0;0,-3,0;1.1782,4.8618,0;-.7513,7.1844,0;-.4026,8.1276,0;1.526,5.81,0;-1.7328,-.0038,0;5.8084,5.1618,0;2.164,5.0292,0;-1.3929,7.9514,0;2.4108,2.7991,0;0,-1,0;-2.7634,-2.2681,0;1.4725,3.1448,0;-2.0868,6.0693,0;-1.735,2.0001,0;4.6984,6.4914,0;0,2.0104,0;-.9895,-2.8235,0;2.1014,9.1665,0;1.2236,-5.5805,0;-1.2702,-6.293,0;1.8605,-3.0637,0;.2002,9.7705,0;2.5329,7.2413,0;-3.4122,-1.5072,0;4.102,4.8652,0;0,-2,0;-2.8731,7.7007,0;-2.352,9.1126,0;3.1366,3.8782,0;-.6126,9.144,0;-1.2151,9.3656,0;1.36,.5838,0;1.0376,.0273,0;-.8981,5.7188,0;-.7895,5.0844,0;-.2508,4.4408,0;.3524,4.2195,0;1.6597,7.2739,0;1.5496,7.9072,0;3.3353,5.679,0;.0599,6.8786,0;.7088,6.1123,0;.414,8.7669,0;-.4632,-5.1806,0;-1.7725,-4.6323,0;.6697,-4.3256,0;1.3597,1.4149,0;-2.0595,-3.8524,0;.4922,-2.9122,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;5.9806,5.6312,0;5.6363,4.6924,0;6.2779,4.9896,0;2.2478,4.5363,0;2.0803,5.5222,0;2.657,5.1129,0;-1.7764,7.6306,0;-1.7138,8.3349,0;-1.0094,8.2722,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;.5,-1,0;-.5,-1,0;-3.1439,-2.5925,0;-2.3829,-1.9437,0;1.0033,3.3177,0;2.103,9.6665,0;1.2251,-6.0804,0;-1.7018,-6.5455,0;2.2942,-3.3124,0;.6929,9.8561,0;3.0309,7.1966,0;-3.9039,-1.5979,0;

Duplicates ChEBI180766

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180766.sdf

Formula	C₃₆H₅₀O₁₄
MW	706.78
InChIKey	FOBLFFYOXRPILL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.63
logP	-0.2627
PSA	229.74
MR	173.689
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.78847
PM7_Total_Energy_ev	-9230.75305
PM7_Electronic_Energy_ev	-104044.4397
PM7_Dipole_Debye	4.59392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	635.22
PM7_COSMO_Volue_cubic_ang	832.61
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.5809644187575325
OPENEYE_Name	[(5~{R},6~{R},8~{R},9~{S},10~{R},13~{R},14~{R},15~{S})-5,6,14-trihydroxy-10,13-dimethyl-17-[(1~{S})-1-[(2~{R})-5-methyl-6-oxo-4-[[(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]-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
SMILES	C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C3(C(C=C4C(C5CC(=C(C(=O)O5)C)COC6C(C(C(C(O6)CO)O)O)O)C)OC(=O)C)O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H](C2=C[C@@H]([C@@]3([C@]2(C)CC[C@H]2[C@H]3C[C@H]([C@@]3([C@]2(C)C(=O)C=CC3)O)O)O)OC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3
InChI_3D	1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3/t17-,20-,22+,23+,24+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36-/m0/s1
AuxInfo	1/0/N:29,33,30,31,32,2,1,12,10,13,11,14,3,35,34,4,36,9,6,16,5,17,22,23,7,18,15,20,19,21,8,24,25,26,27,28,48,39,37,42,44,43,45,38,46,47,50,49,40,41/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s4;;s2;s6;;s12;;s3;s12;s14s16;s14;;s19;s19;s11;s20;s21;s5s13;s7s16;s10s18s26;s15s17s25;s4;s9;s25;s26;;s6;s23;s5s22s33;d7;d8;d9;s8s22;s23s24;s18;s19;s20;s21;s27;s28;s35;s9s15;s24s34;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s42;s43;s44;s45;s46;s47;s48;/rC:-2.3802,7.7842,0;-2.0327,8.7279,0;2.8153,4.2613,0;-.8675,.4975,0;1.8182,4.0831,0;;-1.7412,7.0077,0;-.8675,1.5027,0;4.8696,5.5061,0;-1.0462,8.895,0;.8675,.4975,0;-.4666,5.4662,0;.1827,4.6899,0;1.2273,7.525,0;3.1631,5.2096,0;-.1143,6.4099,0;.8811,6.5817,0;.583,8.2963,0;-.2945,-4.71,0;-1.2805,-4.543,0;.3475,-3.9432,0;.8675,1.5027,0;-1.628,-3.5998,0;0,-3,0;1.1782,4.8618,0;-.7513,7.1844,0;-.4026,8.1276,0;1.526,5.81,0;-1.7328,-.0038,0;5.8084,5.1618,0;2.164,5.0292,0;-1.3929,7.9514,0;2.4108,2.7991,0;0,-1,0;-2.7634,-2.2681,0;1.4725,3.1448,0;-2.0868,6.0693,0;-1.735,2.0001,0;4.6984,6.4914,0;0,2.0104,0;-.9895,-2.8235,0;2.1014,9.1665,0;1.2236,-5.5805,0;-1.2702,-6.293,0;1.8605,-3.0637,0;.2002,9.7705,0;2.5329,7.2413,0;-3.4122,-1.5072,0;4.102,4.8652,0;0,-2,0;-2.8731,7.7007,0;-2.352,9.1126,0;3.1366,3.8782,0;-.6126,9.144,0;-1.2151,9.3656,0;1.36,.5838,0;1.0376,.0273,0;-.8981,5.7188,0;-.7895,5.0844,0;-.2508,4.4408,0;.3524,4.2195,0;1.6597,7.2739,0;1.5496,7.9072,0;3.3353,5.679,0;.0599,6.8786,0;.7088,6.1123,0;.414,8.7669,0;-.4632,-5.1806,0;-1.7725,-4.6323,0;.6697,-4.3256,0;1.3597,1.4149,0;-2.0595,-3.8524,0;.4922,-2.9122,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;5.9806,5.6312,0;5.6363,4.6924,0;6.2779,4.9896,0;2.2478,4.5363,0;2.0803,5.5222,0;2.657,5.1129,0;-1.7764,7.6306,0;-1.7138,8.3349,0;-1.0094,8.2722,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;.5,-1,0;-.5,-1,0;-3.1439,-2.5925,0;-2.3829,-1.9437,0;1.0033,3.3177,0;2.103,9.6665,0;1.2251,-6.0804,0;-1.7018,-6.5455,0;2.2942,-3.3124,0;.6929,9.8561,0;3.0309,7.1966,0;-3.9039,-1.5979,0;
Duplicates	ChEBI180766
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180766.sdf