CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23890_s0 (7440)

Formula C₃₃H₅₄O₁₁

MW 626.78

InChIKey YJBCWBWOULRKGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.79

logP 0.5633

PSA 197.37

MR 160.921

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.91838

PM7_Total_Energy_ev -8032.31792

PM7_Electronic_Energy_ev -91000.83675

PM7_Dipole_Debye 4.48569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 569.38

PM7_COSMO_Volue_cubic_ang 777.64

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.939012517056786

OPENEYE_Name (2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-2,3,14-trihydroxy-17-[(1~{S},2~{R})-2-hydroxy-1,5-dimethyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one

SMILES C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)C)C5(CC(C(CC5C1=O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](OC(CC[C@H]([C@H]([C@H]2CC[C@]3([C@]2(C)CC[C@H]2C3=CC(=O)[C@H]3[C@]2(C)C[C@H](O)[C@@H](C3)O)O)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3

InChI_3D 1S/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29-,31+,32+,33-/m0/s1

AuxInfo 1/0/N:25,26,27,24,23,4,5,29,30,7,6,1,8,9,28,31,12,10,2,11,32,3,13,14,18,16,15,17,19,33,22,21,20,42,43,34,36,37,39,38,40,41,35,44/E:(2,3)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;;s15;s15;s16;s17;s2s6;s7s12s20;s9s10s11;s21;s22;;;;s18;;s29;s12s25;s29s31;s26s27s30;d3;s18s19;s13;s14;s15;s16;s17;s20;s28;s32;s19s33;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:6.8351,9.1974,0;5.8907,8.8544,0;7.0099,10.1871,0;4.1693,9.1662,0;5.3626,5.88,0;6.3119,6.2251,0;3.994,8.1694,0;6.4179,11.8188,0;4.5268,11.1342,0;5.1179,9.5048,0;6.2458,10.8321,0;4.5839,6.5277,0;5.6544,12.4655,0;4.7089,12.1232,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.7161,7.864,0;4.7669,7.5189,0;5.2998,10.491,0;5.5302,6.8729,0;5.4729,11.476,0;2.0034,7.4785,0;.6206,3.7251,0;2.4973,3.0337,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.9046,4.3177,0;2.9418,7.1327,0;2.5961,6.1944,0;1.5589,3.3794,0;7.9501,10.5277,0;0,2.0104,0;6.9991,13.5855,0;4.4113,13.8477,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.7123,7.951,0;-1.8182,4.0831,0;3.5344,5.8487,0;1.2132,2.441,0;7.218,8.8759,0;4.0844,9.6589,0;3.6693,9.167,0;4.9804,5.5576,0;5.6131,5.4473,0;6.4827,5.7552,0;6.7818,6.3959,0;3.5242,8.3405,0;3.7437,7.7366,0;6.8877,11.6477,0;6.6689,12.2512,0;4.0576,11.3069,0;4.2769,10.7011,0;5.0292,9.0128,0;6.1575,10.34,0;4.334,6.0947,0;5.4056,12.8992,0;4.2089,12.126,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.2072,6.4913,0;5.8532,7.2546,0;5.9119,6.5499,0;4.9804,11.5625,0;5.9653,11.3894,0;5.5594,11.9684,0;2.1763,7.9476,0;1.8306,7.0093,0;1.5343,7.6513,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;3.1146,7.6019,0;2.1269,6.3673,0;6.9141,14.0782,0;3.9421,14.0204,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.9991,7.5413,0;-2.311,4.168,0;3.6193,5.3559,0;

Duplicates ChEBI23890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23890_s0.sdf

Formula	C₃₃H₅₄O₁₁
MW	626.78
InChIKey	YJBCWBWOULRKGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.79
logP	0.5633
PSA	197.37
MR	160.921
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.91838
PM7_Total_Energy_ev	-8032.31792
PM7_Electronic_Energy_ev	-91000.83675
PM7_Dipole_Debye	4.48569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	569.38
PM7_COSMO_Volue_cubic_ang	777.64
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.939012517056786
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-2,3,14-trihydroxy-17-[(1~{S},2~{R})-2-hydroxy-1,5-dimethyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)C)C5(CC(C(CC5C1=O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(CC[C@H]([C@H]([C@H]2CC[C@]3([C@]2(C)CC[C@H]2C3=CC(=O)[C@H]3[C@]2(C)C[C@H](O)[C@@H](C3)O)O)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3
InChI_3D	1S/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29-,31+,32+,33-/m0/s1
AuxInfo	1/0/N:25,26,27,24,23,4,5,29,30,7,6,1,8,9,28,31,12,10,2,11,32,3,13,14,18,16,15,17,19,33,22,21,20,42,43,34,36,37,39,38,40,41,35,44/E:(2,3)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;;s15;s15;s16;s17;s2s6;s7s12s20;s9s10s11;s21;s22;;;;s18;;s29;s12s25;s29s31;s26s27s30;d3;s18s19;s13;s14;s15;s16;s17;s20;s28;s32;s19s33;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:6.8351,9.1974,0;5.8907,8.8544,0;7.0099,10.1871,0;4.1693,9.1662,0;5.3626,5.88,0;6.3119,6.2251,0;3.994,8.1694,0;6.4179,11.8188,0;4.5268,11.1342,0;5.1179,9.5048,0;6.2458,10.8321,0;4.5839,6.5277,0;5.6544,12.4655,0;4.7089,12.1232,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.7161,7.864,0;4.7669,7.5189,0;5.2998,10.491,0;5.5302,6.8729,0;5.4729,11.476,0;2.0034,7.4785,0;.6206,3.7251,0;2.4973,3.0337,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.9046,4.3177,0;2.9418,7.1327,0;2.5961,6.1944,0;1.5589,3.3794,0;7.9501,10.5277,0;0,2.0104,0;6.9991,13.5855,0;4.4113,13.8477,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.7123,7.951,0;-1.8182,4.0831,0;3.5344,5.8487,0;1.2132,2.441,0;7.218,8.8759,0;4.0844,9.6589,0;3.6693,9.167,0;4.9804,5.5576,0;5.6131,5.4473,0;6.4827,5.7552,0;6.7818,6.3959,0;3.5242,8.3405,0;3.7437,7.7366,0;6.8877,11.6477,0;6.6689,12.2512,0;4.0576,11.3069,0;4.2769,10.7011,0;5.0292,9.0128,0;6.1575,10.34,0;4.334,6.0947,0;5.4056,12.8992,0;4.2089,12.126,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.2072,6.4913,0;5.8532,7.2546,0;5.9119,6.5499,0;4.9804,11.5625,0;5.9653,11.3894,0;5.5594,11.9684,0;2.1763,7.9476,0;1.8306,7.0093,0;1.5343,7.6513,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;3.1146,7.6019,0;2.1269,6.3673,0;6.9141,14.0782,0;3.9421,14.0204,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.9991,7.5413,0;-2.311,4.168,0;3.6193,5.3559,0;
Duplicates	ChEBI23890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23890_s0.sdf