CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185763_s0 (100358)

Formula C₃₃H₅₂O₁₁

MW 624.77

InChIKey JQFWUNNBRBJPRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.17

logP 1.1913

PSA 175.37

MR 158.578

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.12455

PM7_Total_Energy_ev -8004.74246

PM7_Electronic_Energy_ev -92251.18272

PM7_Dipole_Debye 4.37529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 548.42

PM7_COSMO_Volue_cubic_ang 770.5

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 1.9042775105231509

OPENEYE_Name 1-[(3~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)C)C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3C(=O)C)C)C2)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3

InChI_3D 1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+/m0/s1

AuxInfo 1/0/N:29,30,31,32,1,4,6,7,9,8,10,11,5,33,3,23,2,16,13,12,15,14,24,19,17,18,21,22,20,25,26,27,28,42,34,39,37,38,40,41,35,43,36,44/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;;;s17;s18;s17;s18;s19;s20;s21;s22;s2s10s14;s11s12s15;s3;s23;s27;s28;s24;d3;s23s25;s24s26;s17;s18;s19;s21;s22;s33;s16s26;s20s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s38;s39;s40;s41;s42;/rC:6.5999,5.7175,0;5.7392,6.2266,0;10.3992,10.5384,0;7.4768,6.2084,0;4.8642,5.7391,0;10.1242,8.6914,0;10.111,7.6814,0;6.6284,8.7359,0;4.014,7.2525,0;4.8879,7.7502,0;7.5118,9.2296,0;9.2562,9.2133,0;7.4897,7.2131,0;6.621,7.7286,0;8.3674,7.7042,0;4.0022,6.247,0;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;5.7497,7.2321,0;8.3805,8.7141,0;10.0701,11.4827,0;-1.4725,3.1448,0;4.8768,6.7443,0;9.2419,8.2061,0;.9695,6.0302,0;11.3816,10.3513,0;0,2.0104,0;2.4353,4.8872,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;.6293,6.9705,0;3.651,5.3107,0;1.2132,2.441,0;6.5939,5.2175,0;7.9703,6.2889,0;7.6416,5.7364,0;5.1805,5.3519,0;4.5386,5.3596,0;10.3028,9.1584,0;10.6153,8.5974,0;10.611,7.6748,0;10.1045,7.1814,0;6.1352,8.6537,0;6.4629,9.2077,0;3.5208,7.1705,0;3.8467,7.7237,0;4.5702,8.1363,0;5.2145,8.1287,0;7.1956,9.6169,0;7.838,9.6085,0;8.9384,9.5994,0;7.4961,7.7131,0;6.6166,7.2286,0;8.4903,7.2195,0;3.5108,6.3391,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;9.5979,11.3181,0;10.5422,11.6473,0;9.9055,11.9548,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.1207,6.3078,0;4.6329,7.1808,0;4.4403,6.5004,0;8.9879,7.7754,0;9.4959,8.6368,0;9.6726,7.9521,0;.4993,5.8601,0;1.4397,6.2003,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;.137,7.0583,0;

Duplicates ChEBI185763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185763_s0.sdf

Formula	C₃₃H₅₂O₁₁
MW	624.77
InChIKey	JQFWUNNBRBJPRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.17
logP	1.1913
PSA	175.37
MR	158.578
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.12455
PM7_Total_Energy_ev	-8004.74246
PM7_Electronic_Energy_ev	-92251.18272
PM7_Dipole_Debye	4.37529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	548.42
PM7_COSMO_Volue_cubic_ang	770.5
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	1.9042775105231509
OPENEYE_Name	1-[(3~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)C)C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3C(=O)C)C)C2)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3
InChI_3D	1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+/m0/s1
AuxInfo	1/0/N:29,30,31,32,1,4,6,7,9,8,10,11,5,33,3,23,2,16,13,12,15,14,24,19,17,18,21,22,20,25,26,27,28,42,34,39,37,38,40,41,35,43,36,44/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;;;s17;s18;s17;s18;s19;s20;s21;s22;s2s10s14;s11s12s15;s3;s23;s27;s28;s24;d3;s23s25;s24s26;s17;s18;s19;s21;s22;s33;s16s26;s20s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s38;s39;s40;s41;s42;/rC:6.5999,5.7175,0;5.7392,6.2266,0;10.3992,10.5384,0;7.4768,6.2084,0;4.8642,5.7391,0;10.1242,8.6914,0;10.111,7.6814,0;6.6284,8.7359,0;4.014,7.2525,0;4.8879,7.7502,0;7.5118,9.2296,0;9.2562,9.2133,0;7.4897,7.2131,0;6.621,7.7286,0;8.3674,7.7042,0;4.0022,6.247,0;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;5.7497,7.2321,0;8.3805,8.7141,0;10.0701,11.4827,0;-1.4725,3.1448,0;4.8768,6.7443,0;9.2419,8.2061,0;.9695,6.0302,0;11.3816,10.3513,0;0,2.0104,0;2.4353,4.8872,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;.6293,6.9705,0;3.651,5.3107,0;1.2132,2.441,0;6.5939,5.2175,0;7.9703,6.2889,0;7.6416,5.7364,0;5.1805,5.3519,0;4.5386,5.3596,0;10.3028,9.1584,0;10.6153,8.5974,0;10.611,7.6748,0;10.1045,7.1814,0;6.1352,8.6537,0;6.4629,9.2077,0;3.5208,7.1705,0;3.8467,7.7237,0;4.5702,8.1363,0;5.2145,8.1287,0;7.1956,9.6169,0;7.838,9.6085,0;8.9384,9.5994,0;7.4961,7.7131,0;6.6166,7.2286,0;8.4903,7.2195,0;3.5108,6.3391,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;9.5979,11.3181,0;10.5422,11.6473,0;9.9055,11.9548,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.1207,6.3078,0;4.6329,7.1808,0;4.4403,6.5004,0;8.9879,7.7754,0;9.4959,8.6368,0;9.6726,7.9521,0;.4993,5.8601,0;1.4397,6.2003,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;.137,7.0583,0;
Duplicates	ChEBI185763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185763_s0.sdf