CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180639_s0 (96439)

Formula C₃₈H₅₈O₁₂

MW 706.87

InChIKey QYJNHCJKVKCJTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.26

logP 3.2032

PSA 178.28

MR 181.254

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.77786

PM7_Total_Energy_ev -8994.52467

PM7_Electronic_Energy_ev -108715.42007

PM7_Dipole_Debye 4.04192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 627.11

PM7_COSMO_Volue_cubic_ang 862.75

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 2.843210918114144

OPENEYE_Name [(1~{S},2~{S})-2-[(1~{S},2~{S},4~{a}~{S},4~{b}~{S},7~{R},8~{a}~{S},10~{a}~{R})-4~{b},8,8,10~{a}-tetramethyl-2'-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]-2-yl]-1-[[(2~{S})-4-methyl-5-oxo-2~{H}-furan-2-yl]methyl]propyl] acetate

SMILES C1=C(C(=O)OC1CC(C(C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC(=O)C)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]([C@@]32COC(=O)C3)[C@@H]([C@H](C[C@H]2C=C(C(=O)O2)C)OC(=O)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

InChI_3D 1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3/t20-,22+,23-,24-,25-,26+,27-,28+,30-,31-,32-,34+,36+,37+,38-/m0/s1

AuxInfo 1/0/N:28,34,29,32,33,30,31,9,7,8,10,12,11,1,35,6,36,13,2,37,5,14,17,38,22,16,15,18,4,20,19,21,3,23,27,25,26,24,48,41,40,46,45,47,39,43,49,42,44,50/E:(4,5)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;;s7;;s8;s10;;s1;s7;s8;s9;s10;;s19;s19;s20;s21;s6s13s17;s12s15s16;s11s15s24;s16s18;s2;s5;s25;s26;s27;s27;;s14;s22;s17s34;s35s37;d3;d4;d5;s3s14;s4s13;s22s23;s19;s20;s21;s36;s5s38;s18s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s45;s46;s47;s48;/rC:11.273,6.7671,0;11.4441,5.7803,0;10.5586,5.3158,0;4.8001,8.6103,0;7.9955,6.1556,0;4.4874,7.6604,0;5.2862,5.0695,0;2.6941,6.5797,0;6.1542,5.5661,0;2.6823,3.5797,0;3.5621,7.0763,0;3.5503,4.0763,0;6.1054,7.6541,0;10.2819,6.9118,0;4.4222,5.5729,0;2.6901,5.5797,0;6.1581,6.5661,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2941,7.0695,0;3.5542,5.0763,0;4.4261,6.5729,0;1.8221,5.0831,0;12.341,5.3382,0;7.6498,5.2172,0;2.6862,4.5797,0;5.2902,6.0695,0;.0976,4.786,0;1.2301,6.7299,0;7.1089,9.1465,0;8.6398,7.5168,0;-1.4725,3.1448,0;6.7631,8.2082,0;7.7015,7.8625,0;10.417,4.3258,0;4.2155,9.4216,0;8.981,6.3253,0;9.8386,6.0103,0;5.8001,8.6063,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;7.3558,6.9241,0;1.2132,2.441,0;11.6218,7.1254,0;4.2357,7.2284,0;4.0314,7.8656,0;5.6061,4.6852,0;4.9633,4.6877,0;2.2013,6.4948,0;2.5249,7.0502,0;6.6469,5.651,0;6.3234,5.0956,0;3.0022,3.1954,0;2.3594,3.198,0;3.2422,7.4606,0;3.8849,7.4581,0;4.043,4.1612,0;3.7194,3.6058,0;6.563,7.8557,0;6.3537,7.2201,0;10.4051,7.3963,0;3.9901,5.8246,0;3.1241,5.828,0;6.6502,6.4773,0;1.3262,4.1719,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;12.5621,5.7867,0;12.12,4.8897,0;12.7895,5.1172,0;8.119,5.0444,0;7.1807,5.3901,0;7.477,4.748,0;2.9345,4.1457,0;2.4379,5.0137,0;2.2522,4.3314,0;5.5419,6.5015,0;5.0385,5.6375,0;5.7222,5.8178,0;.1824,4.2933,0;.0127,5.2788,0;-.3952,4.7011,0;.7596,6.5608,0;1.7006,6.8991,0;1.0609,7.2004,0;6.6397,9.3194,0;7.578,8.9737,0;7.2817,9.6157,0;8.467,7.0476,0;8.8127,7.9859,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.294,8.381,0;7.8743,8.3316,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI180639_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180639_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180639_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180639_s0.sdf

Formula	C₃₈H₅₈O₁₂
MW	706.87
InChIKey	QYJNHCJKVKCJTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.26
logP	3.2032
PSA	178.28
MR	181.254
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.77786
PM7_Total_Energy_ev	-8994.52467
PM7_Electronic_Energy_ev	-108715.42007
PM7_Dipole_Debye	4.04192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	627.11
PM7_COSMO_Volue_cubic_ang	862.75
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	2.843210918114144
OPENEYE_Name	[(1~{S},2~{S})-2-[(1~{S},2~{S},4~{a}~{S},4~{b}~{S},7~{R},8~{a}~{S},10~{a}~{R})-4~{b},8,8,10~{a}-tetramethyl-2'-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]-2-yl]-1-[[(2~{S})-4-methyl-5-oxo-2~{H}-furan-2-yl]methyl]propyl] acetate
SMILES	C1=C(C(=O)OC1CC(C(C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC(=O)C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]([C@@]32COC(=O)C3)[C@@H]([C@H](C[C@H]2C=C(C(=O)O2)C)OC(=O)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3
InChI_3D	1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3/t20-,22+,23-,24-,25-,26+,27-,28+,30-,31-,32-,34+,36+,37+,38-/m0/s1
AuxInfo	1/0/N:28,34,29,32,33,30,31,9,7,8,10,12,11,1,35,6,36,13,2,37,5,14,17,38,22,16,15,18,4,20,19,21,3,23,27,25,26,24,48,41,40,46,45,47,39,43,49,42,44,50/E:(4,5)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;;s7;;s8;s10;;s1;s7;s8;s9;s10;;s19;s19;s20;s21;s6s13s17;s12s15s16;s11s15s24;s16s18;s2;s5;s25;s26;s27;s27;;s14;s22;s17s34;s35s37;d3;d4;d5;s3s14;s4s13;s22s23;s19;s20;s21;s36;s5s38;s18s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s45;s46;s47;s48;/rC:11.273,6.7671,0;11.4441,5.7803,0;10.5586,5.3158,0;4.8001,8.6103,0;7.9955,6.1556,0;4.4874,7.6604,0;5.2862,5.0695,0;2.6941,6.5797,0;6.1542,5.5661,0;2.6823,3.5797,0;3.5621,7.0763,0;3.5503,4.0763,0;6.1054,7.6541,0;10.2819,6.9118,0;4.4222,5.5729,0;2.6901,5.5797,0;6.1581,6.5661,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2941,7.0695,0;3.5542,5.0763,0;4.4261,6.5729,0;1.8221,5.0831,0;12.341,5.3382,0;7.6498,5.2172,0;2.6862,4.5797,0;5.2902,6.0695,0;.0976,4.786,0;1.2301,6.7299,0;7.1089,9.1465,0;8.6398,7.5168,0;-1.4725,3.1448,0;6.7631,8.2082,0;7.7015,7.8625,0;10.417,4.3258,0;4.2155,9.4216,0;8.981,6.3253,0;9.8386,6.0103,0;5.8001,8.6063,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;7.3558,6.9241,0;1.2132,2.441,0;11.6218,7.1254,0;4.2357,7.2284,0;4.0314,7.8656,0;5.6061,4.6852,0;4.9633,4.6877,0;2.2013,6.4948,0;2.5249,7.0502,0;6.6469,5.651,0;6.3234,5.0956,0;3.0022,3.1954,0;2.3594,3.198,0;3.2422,7.4606,0;3.8849,7.4581,0;4.043,4.1612,0;3.7194,3.6058,0;6.563,7.8557,0;6.3537,7.2201,0;10.4051,7.3963,0;3.9901,5.8246,0;3.1241,5.828,0;6.6502,6.4773,0;1.3262,4.1719,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;12.5621,5.7867,0;12.12,4.8897,0;12.7895,5.1172,0;8.119,5.0444,0;7.1807,5.3901,0;7.477,4.748,0;2.9345,4.1457,0;2.4379,5.0137,0;2.2522,4.3314,0;5.5419,6.5015,0;5.0385,5.6375,0;5.7222,5.8178,0;.1824,4.2933,0;.0127,5.2788,0;-.3952,4.7011,0;.7596,6.5608,0;1.7006,6.8991,0;1.0609,7.2004,0;6.6397,9.3194,0;7.578,8.9737,0;7.2817,9.6157,0;8.467,7.0476,0;8.8127,7.9859,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.294,8.381,0;7.8743,8.3316,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI180639_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180639_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180639_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180639_s0.sdf