CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189479_s0 (103683)

Formula C₃₈H₆₀O₁₃

MW 724.88

InChIKey NRRXDXZXLJSBPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 115

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.67

logP 1.3393

PSA 220.51

MR 184.76

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -582.6236

PM7_Total_Energy_ev -9316.94713

PM7_Electronic_Energy_ev -115133.40751

PM7_Dipole_Debye 9.58862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev 0.652

PM7_COSMO_Area_square_ang 632.2

PM7_COSMO_Volue_cubic_ang 889.43

PM7_Electron_Affinity_ev -0.652

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -4.201

PM7_Electronigativity_ev 4.201

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 1.8182980630537813

OPENEYE_Name [(5~{S})-5-[(2~{S},3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-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]-5-hydroxy-1,1-dimethyl-4-oxo-hexyl] acetate

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

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

InChI 1/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3

InChI_3D 1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20-,21-,22+,23+,24+,27+,28-,29+,30+,31+,32-,35-,36+,37-,38+/m0/s1

AuxInfo 1/0/N:25,32,33,26,27,30,29,28,31,1,6,34,36,8,9,7,35,5,2,10,13,14,19,11,4,3,16,15,17,12,18,20,38,21,24,23,22,37,48,41,43,44,40,39,46,45,47,49,42,51,50/E:(2,3)(4,5)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3;;;s2s8;s6;;s8;s9s12;;s15;s15;s13;s16;s17;s2s18;s3s10s11;s7s12;s9s11s23;s5;s21;s21;s22;s23;s24;;;;s4;s19;s34;s4s12s31;s32s33s36;d3;d4;d5;s19s20;s13;s14;s15;s16;s17;s35;s37;s5s38;s18s20;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;/rC:4.4189,3.5689,0;3.5553,4.0729,0;4.4297,6.5874,0;6.7031,9.0649,0;5.0845,13.3521,0;5.293,4.065,0;5.3102,7.0863,0;2.695,5.5915,0;7.9185,5.5534,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8241,5.0887,0;7.9257,6.5634,0;;-.8675,.4975,0;.8675,.4975,0;1.8182,4.0831,0;-.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;4.9145,14.3376,0;3.3204,2.8096,0;2.0365,2.8176,0;4.4254,4.5801,0;7.0463,6.073,0;6.4264,4.5981,0;5.2947,9.1934,0;5.2075,11.8512,0;7.1784,12.1913,0;6.533,10.0504,0;-1.4725,3.1448,0;6.363,11.0358,0;5.9347,8.425,0;6.193,12.0212,0;3.5661,7.0915,0;7.6415,8.7195,0;4.3161,12.7122,0;0,2.0104,0;.0995,4.7916,0;9.6464,6.2445,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;5.1663,7.785,0;6.0229,13.0067,0;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;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;1.654,5.5589,0;8.1016,7.0315,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4217,14.2526,0;5.4072,14.4226,0;4.8294,14.8303,0;3.7057,3.1282,0;2.935,2.491,0;3.6389,2.4243,0;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;6.7948,5.6408,0;7.4785,5.8215,0;6.9103,4.7239,0;6.5522,4.1142,0;5.9425,4.4723,0;5.6789,9.5133,0;4.9105,8.8734,0;4.9747,9.5776,0;5.2925,11.3585,0;5.1225,12.3439,0;4.7148,11.7662,0;7.0934,12.684,0;7.2634,11.6986,0;7.6711,12.2763,0;6.0403,9.9654,0;7.0258,10.1354,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.8703,10.9508,0;6.8557,11.1208,0;-.2203,5.1759,0;9.9711,6.6247,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;5.2513,7.2923,0;

Duplicates ChEBI189479_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189479_s0.sdf

Formula	C₃₈H₆₀O₁₃
MW	724.88
InChIKey	NRRXDXZXLJSBPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	115
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.67
logP	1.3393
PSA	220.51
MR	184.76
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-582.6236
PM7_Total_Energy_ev	-9316.94713
PM7_Electronic_Energy_ev	-115133.40751
PM7_Dipole_Debye	9.58862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	0.652
PM7_COSMO_Area_square_ang	632.2
PM7_COSMO_Volue_cubic_ang	889.43
PM7_Electron_Affinity_ev	-0.652
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-4.201
PM7_Electronigativity_ev	4.201
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	1.8182980630537813
OPENEYE_Name	[(5~{S})-5-[(2~{S},3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-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]-5-hydroxy-1,1-dimethyl-4-oxo-hexyl] acetate
SMILES	C1=C2C(CC(C(C2(C)C)OC3C(C(C(C(O3)CO)O)O)O)O)C4(C(=O)CC5(C(C(CC5(C4C1)C)O)C(C(=O)CCC(C)(C)OC(=O)C)(C)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[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(=O)CCC(OC(=O)C)(C)C)(O)C)O)C)C2(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3
InChI_3D	1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20-,21-,22+,23+,24+,27+,28-,29+,30+,31+,32-,35-,36+,37-,38+/m0/s1
AuxInfo	1/0/N:25,32,33,26,27,30,29,28,31,1,6,34,36,8,9,7,35,5,2,10,13,14,19,11,4,3,16,15,17,12,18,20,38,21,24,23,22,37,48,41,43,44,40,39,46,45,47,49,42,51,50/E:(2,3)(4,5)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3;;;s2s8;s6;;s8;s9s12;;s15;s15;s13;s16;s17;s2s18;s3s10s11;s7s12;s9s11s23;s5;s21;s21;s22;s23;s24;;;;s4;s19;s34;s4s12s31;s32s33s36;d3;d4;d5;s19s20;s13;s14;s15;s16;s17;s35;s37;s5s38;s18s20;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;/rC:4.4189,3.5689,0;3.5553,4.0729,0;4.4297,6.5874,0;6.7031,9.0649,0;5.0845,13.3521,0;5.293,4.065,0;5.3102,7.0863,0;2.695,5.5915,0;7.9185,5.5534,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8241,5.0887,0;7.9257,6.5634,0;;-.8675,.4975,0;.8675,.4975,0;1.8182,4.0831,0;-.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;4.9145,14.3376,0;3.3204,2.8096,0;2.0365,2.8176,0;4.4254,4.5801,0;7.0463,6.073,0;6.4264,4.5981,0;5.2947,9.1934,0;5.2075,11.8512,0;7.1784,12.1913,0;6.533,10.0504,0;-1.4725,3.1448,0;6.363,11.0358,0;5.9347,8.425,0;6.193,12.0212,0;3.5661,7.0915,0;7.6415,8.7195,0;4.3161,12.7122,0;0,2.0104,0;.0995,4.7916,0;9.6464,6.2445,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;5.1663,7.785,0;6.0229,13.0067,0;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;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;1.654,5.5589,0;8.1016,7.0315,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4217,14.2526,0;5.4072,14.4226,0;4.8294,14.8303,0;3.7057,3.1282,0;2.935,2.491,0;3.6389,2.4243,0;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;6.7948,5.6408,0;7.4785,5.8215,0;6.9103,4.7239,0;6.5522,4.1142,0;5.9425,4.4723,0;5.6789,9.5133,0;4.9105,8.8734,0;4.9747,9.5776,0;5.2925,11.3585,0;5.1225,12.3439,0;4.7148,11.7662,0;7.0934,12.684,0;7.2634,11.6986,0;7.6711,12.2763,0;6.0403,9.9654,0;7.0258,10.1354,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.8703,10.9508,0;6.8557,11.1208,0;-.2203,5.1759,0;9.9711,6.6247,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;5.2513,7.2923,0;
Duplicates	ChEBI189479_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189479_s0.sdf