CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191599_s0 (105379)

Formula C₃₈H₆₂O₁₂

MW 710.9

InChIKey MLRANCIIGOHULD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 116

Rotat_Bonds 17

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 2.01

logP 2.1603

PSA 203.44

MR 184.56

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.95346

PM7_Total_Energy_ev -9049.11758

PM7_Electronic_Energy_ev -109976.74659

PM7_Dipole_Debye 4.7463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.957

PM7_COSMO_Area_square_ang 640.75

PM7_COSMO_Volue_cubic_ang 876.33

PM7_Electron_Affinity_ev -0.957

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 10.195

PM7_Global_Hardness_ev 5.0975

PM7_Global_Softness_ev 0.196174595389897

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -1.274375

PM7_Electrophilicity_ev 1.6815831535066208

OPENEYE_Name [(4~{S},5~{R})-4,5-dihydroxy-5-[(3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1,1-dimethyl-hexyl] acetate

SMILES C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)CO)O)O)O)C4(C(=O)CC5(C(C(CC5(C4C1)C)O)C(C)(C(CCC(C)(C)OC(=O)C)O)O)C)C

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

InChI 1/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3

InChI_3D 1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3/t21-,22+,23-,24+,25-,27-,28-,29-,30-,31+,32+,35-,36+,37-,38-/m0/s1

AuxInfo 1/0/N:24,31,32,25,26,29,28,27,30,1,7,5,8,34,35,9,6,33,4,2,10,14,18,11,36,3,13,16,15,17,12,19,38,20,23,22,21,37,46,40,42,47,39,44,43,45,48,41,50,49/E:(2,3)(4,5)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;s7;;s2s7;s5;;s8;s9s12;;s15;s15;s16;s17;s2s13;s3s10s11;s6s12;s9s11s22;s4;s20;s20;s21;s22;s23;;;;s18;;s34;s34;s12s30s36;s31s32s35;d3;d4;s18s19;s14;s15;s16;s17;s33;s36;s37;s4s38;s13s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;s43;s44;s45;s46;s47;s48;/rC:4.4189,3.5689,0;3.5553,4.0729,0;4.4297,6.5874,0;1.668,11.204,0;5.293,4.065,0;5.3102,7.0863,0;2.695,5.5915,0;1.8241,5.0887,0;7.9185,5.5534,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;7.9257,6.5634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6832,3.5803,0;4.4283,5.5801,0;6.182,6.5759,0;6.1747,5.5659,0;.8996,10.5641,0;3.7982,2.2316,0;2.0365,2.8176,0;4.4253,4.5801,0;7.0463,6.073,0;6.4264,4.5981,0;6.7031,9.0649,0;4.1432,12.1385,0;2.7348,12.2669,0;-1.4725,3.1448,0;4.6547,9.9618,0;4.0148,10.7301,0;5.2947,9.1934,0;5.9347,8.425,0;3.3748,11.4985,0;3.5661,7.0915,0;1.4979,12.1895,0;0,2.0104,0;8.5412,8.2016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;4.5263,8.5534,0;5.1663,7.785,0;2.6064,10.8586,0;1.2132,2.441,0;4.4159,3.0689,0;5.786,4.1483,0;5.4606,3.5939,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;8.4173,6.4723,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.5796,10.9482,0;1.2195,10.1799,0;.5154,10.2441,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;4.9253,4.5786,0;3.9254,4.5816,0;4.4239,4.0801,0;7.2978,6.5052,0;7.4785,5.8215,0;6.7948,5.6408,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;4.4632,11.7543,0;4.5274,12.4585,0;3.8232,12.5227,0;3.119,12.5869,0;2.4148,12.6511,0;2.3506,11.9469,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.2705,9.6418,0;5.0389,10.2817,0;4.399,11.0501,0;3.6306,10.4102,0;5.6789,9.5133,0;9.0345,8.2834,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;4.0571,8.7261,0;5.2513,7.2923,0;

Duplicates ChEBI191599_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191599_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191599_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191599_s0.sdf

Formula	C₃₈H₆₂O₁₂
MW	710.9
InChIKey	MLRANCIIGOHULD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	116
Rotat_Bonds	17
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	2.01
logP	2.1603
PSA	203.44
MR	184.56
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.95346
PM7_Total_Energy_ev	-9049.11758
PM7_Electronic_Energy_ev	-109976.74659
PM7_Dipole_Debye	4.7463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.957
PM7_COSMO_Area_square_ang	640.75
PM7_COSMO_Volue_cubic_ang	876.33
PM7_Electron_Affinity_ev	-0.957
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	10.195
PM7_Global_Hardness_ev	5.0975
PM7_Global_Softness_ev	0.196174595389897
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-1.274375
PM7_Electrophilicity_ev	1.6815831535066208
OPENEYE_Name	[(4~{S},5~{R})-4,5-dihydroxy-5-[(3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1,1-dimethyl-hexyl] acetate
SMILES	C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)CO)O)O)O)C4(C(=O)CC5(C(C(CC5(C4C1)C)O)C(C)(C(CCC(C)(C)OC(=O)C)O)O)C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2CC[C@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@H]3[C@]([C@H](CCC(OC(=O)C)(C)C)O)(O)C)O)C)C2(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3
InChI_3D	1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3/t21-,22+,23-,24+,25-,27-,28-,29-,30-,31+,32+,35-,36+,37-,38-/m0/s1
AuxInfo	1/0/N:24,31,32,25,26,29,28,27,30,1,7,5,8,34,35,9,6,33,4,2,10,14,18,11,36,3,13,16,15,17,12,19,38,20,23,22,21,37,46,40,42,47,39,44,43,45,48,41,50,49/E:(2,3)(4,5)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;s7;;s2s7;s5;;s8;s9s12;;s15;s15;s16;s17;s2s13;s3s10s11;s6s12;s9s11s22;s4;s20;s20;s21;s22;s23;;;;s18;;s34;s34;s12s30s36;s31s32s35;d3;d4;s18s19;s14;s15;s16;s17;s33;s36;s37;s4s38;s13s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;s43;s44;s45;s46;s47;s48;/rC:4.4189,3.5689,0;3.5553,4.0729,0;4.4297,6.5874,0;1.668,11.204,0;5.293,4.065,0;5.3102,7.0863,0;2.695,5.5915,0;1.8241,5.0887,0;7.9185,5.5534,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;7.9257,6.5634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6832,3.5803,0;4.4283,5.5801,0;6.182,6.5759,0;6.1747,5.5659,0;.8996,10.5641,0;3.7982,2.2316,0;2.0365,2.8176,0;4.4253,4.5801,0;7.0463,6.073,0;6.4264,4.5981,0;6.7031,9.0649,0;4.1432,12.1385,0;2.7348,12.2669,0;-1.4725,3.1448,0;4.6547,9.9618,0;4.0148,10.7301,0;5.2947,9.1934,0;5.9347,8.425,0;3.3748,11.4985,0;3.5661,7.0915,0;1.4979,12.1895,0;0,2.0104,0;8.5412,8.2016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;4.5263,8.5534,0;5.1663,7.785,0;2.6064,10.8586,0;1.2132,2.441,0;4.4159,3.0689,0;5.786,4.1483,0;5.4606,3.5939,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;8.4173,6.4723,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.5796,10.9482,0;1.2195,10.1799,0;.5154,10.2441,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;4.9253,4.5786,0;3.9254,4.5816,0;4.4239,4.0801,0;7.2978,6.5052,0;7.4785,5.8215,0;6.7948,5.6408,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;4.4632,11.7543,0;4.5274,12.4585,0;3.8232,12.5227,0;3.119,12.5869,0;2.4148,12.6511,0;2.3506,11.9469,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.2705,9.6418,0;5.0389,10.2817,0;4.399,11.0501,0;3.6306,10.4102,0;5.6789,9.5133,0;9.0345,8.2834,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;4.0571,8.7261,0;5.2513,7.2923,0;
Duplicates	ChEBI191599_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191599_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191599_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191599_s0.sdf