CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27831 (7860)

Formula C₃₆H₅₂O₁₃

MW 692.8

InChIKey NXJOCELNFPGKIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.18

logP 0.838

PSA 208.74

MR 172.987

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.55975

PM7_Total_Energy_ev -8962.90141

PM7_Electronic_Energy_ev -98689.57709

PM7_Dipole_Debye 5.40816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 627.43

PM7_COSMO_Volue_cubic_ang 823.13

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 2.88983943905431

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

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3

InChI_3D 1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1

AuxInfo 1/0/N:33,34,35,1,8,9,2,10,12,11,13,14,15,3,36,4,27,5,6,16,17,19,18,26,7,22,20,21,24,25,23,28,29,30,31,32,47,37,43,41,42,44,45,46,38,40,48,39,49/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;;s10;s12;s11;s3s10;s5s11;s9;s12s18;;;s20;s21;s20;s21;s22;s23;s25;s24;s6s13s19;s14s17;s15s18s31;s27;s30;s31;s26;d7;s4s7;s26s29;s27s28;s20;s21;s22;s24;s25;s32;s36;s16s28;s23s29;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;3.3388,-2.8732,0;4.6305,-4.4004,0;2.6896,-2.0967,0;3.7284,.7447,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;7.8333,-13.744,0;6.5728,-9.4511,0;8.82,-13.5815,0;7.5586,-9.2828,0;7.1946,-12.9744,0;5.9297,-8.6853,0;9.1717,-12.6398,0;7.9047,-8.3391,0;6.2759,-7.7416,0;7.5464,-12.0328,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;9.0382,-7.0058,0;5.6209,-4.2246,0;3.3741,-.2067,0;10.313,-11.3132,0;-1.735,2.0001,0;0,2.0104,0;8.5367,-11.8607,0;7.2651,-7.5637,0;6.3113,-14.6077,0;5.0559,-10.3238,0;8.8019,-15.3314,0;5.6856,-12.0882,0;4.4155,-7.808,0;5.6165,-.235,0;10.9652,-10.5551,0;6.2744,-6.7416,0;7.5508,-11.0328,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;3.511,-3.3426,0;2.9059,-3.1234,0;4.31,-4.7842,0;4.1978,-4.1498,0;2.3678,-2.4794,0;2.2567,-1.8465,0;3.642,1.2372,0;4.2209,.8311,0;6.7646,-5.0772,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;7.9999,-14.2154,0;6.7422,-9.9215,0;9.3116,-13.6729,0;8.0507,-9.3713,0;6.8708,-13.3554,0;5.6081,-9.0681,0;9.6021,-12.8943,0;8.3366,-8.591,0;5.7835,-7.6545,0;7.0545,-11.9428,0;9.4192,-7.3296,0;8.6573,-6.6819,0;9.3621,-6.6248,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;10.692,-11.6393,0;9.934,-10.9871,0;6.3076,-15.1077,0;5.0551,-10.8238,0;9.2323,-15.5858,0;5.2508,-12.335,0;3.9821,-8.0573,0;5.6607,.263,0;11.4565,-10.648,0;

Duplicates ChEBI27831

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27831.sdf

Formula	C₃₆H₅₂O₁₃
MW	692.8
InChIKey	NXJOCELNFPGKIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.18
logP	0.838
PSA	208.74
MR	172.987
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.55975
PM7_Total_Energy_ev	-8962.90141
PM7_Electronic_Energy_ev	-98689.57709
PM7_Dipole_Debye	5.40816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	627.43
PM7_COSMO_Volue_cubic_ang	823.13
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	2.88983943905431
OPENEYE_Name	5-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3
InChI_3D	1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
AuxInfo	1/0/N:33,34,35,1,8,9,2,10,12,11,13,14,15,3,36,4,27,5,6,16,17,19,18,26,7,22,20,21,24,25,23,28,29,30,31,32,47,37,43,41,42,44,45,46,38,40,48,39,49/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;;s10;s12;s11;s3s10;s5s11;s9;s12s18;;;s20;s21;s20;s21;s22;s23;s25;s24;s6s13s19;s14s17;s15s18s31;s27;s30;s31;s26;d7;s4s7;s26s29;s27s28;s20;s21;s22;s24;s25;s32;s36;s16s28;s23s29;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;3.3388,-2.8732,0;4.6305,-4.4004,0;2.6896,-2.0967,0;3.7284,.7447,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;7.8333,-13.744,0;6.5728,-9.4511,0;8.82,-13.5815,0;7.5586,-9.2828,0;7.1946,-12.9744,0;5.9297,-8.6853,0;9.1717,-12.6398,0;7.9047,-8.3391,0;6.2759,-7.7416,0;7.5464,-12.0328,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;9.0382,-7.0058,0;5.6209,-4.2246,0;3.3741,-.2067,0;10.313,-11.3132,0;-1.735,2.0001,0;0,2.0104,0;8.5367,-11.8607,0;7.2651,-7.5637,0;6.3113,-14.6077,0;5.0559,-10.3238,0;8.8019,-15.3314,0;5.6856,-12.0882,0;4.4155,-7.808,0;5.6165,-.235,0;10.9652,-10.5551,0;6.2744,-6.7416,0;7.5508,-11.0328,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;3.511,-3.3426,0;2.9059,-3.1234,0;4.31,-4.7842,0;4.1978,-4.1498,0;2.3678,-2.4794,0;2.2567,-1.8465,0;3.642,1.2372,0;4.2209,.8311,0;6.7646,-5.0772,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;7.9999,-14.2154,0;6.7422,-9.9215,0;9.3116,-13.6729,0;8.0507,-9.3713,0;6.8708,-13.3554,0;5.6081,-9.0681,0;9.6021,-12.8943,0;8.3366,-8.591,0;5.7835,-7.6545,0;7.0545,-11.9428,0;9.4192,-7.3296,0;8.6573,-6.6819,0;9.3621,-6.6248,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;10.692,-11.6393,0;9.934,-10.9871,0;6.3076,-15.1077,0;5.0551,-10.8238,0;9.2323,-15.5858,0;5.2508,-12.335,0;3.9821,-8.0573,0;5.6607,.263,0;11.4565,-10.648,0;
Duplicates	ChEBI27831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27831.sdf