CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28143 (8055)

Formula C₃₆H₅₆O₁₄

MW 712.83

InChIKey CKNOLMVLQUPVMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.97

logP -0.0948

PSA 214.06

MR 174.255

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.10425

PM7_Total_Energy_ev -9311.9379

PM7_Electronic_Energy_ev -107397.82992

PM7_Dipole_Debye 6.57345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 634.38

PM7_COSMO_Volue_cubic_ang 839.33

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 2.4510279373885475

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-14,16-dihydroxy-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-hydroxy-4-methoxy-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-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)C)C)O)O

Canonical_SMILES CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3

InChI_3D 1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1

AuxInfo 1/0/N:32,34,33,35,5,6,8,7,10,9,1,11,12,36,4,26,2,14,17,15,16,18,25,3,13,21,19,23,24,22,20,27,28,30,29,31,47,41,37,43,42,44,45,46,50,38,40,48,39,49/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s7;s8;;;s2;s5s11;s7;s6s15;s8s11;s12s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s9s13;s10s14s15;s12s16s29;s26;s29;s30;;s25;d3;s3s4;s25s27;s26s28;s18;s19;s21;s23;s24;s31;s36;s17s28;s22s27;s20s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;/rC:4.6522,11.4394,0;5.6511,11.5126,0;4.2769,12.3662,0;5.8924,12.4847,0;4.1638,6.6478,0;5.0349,7.149,0;4.1569,9.6663,0;1.5602,8.1523,0;5.0345,10.1704,0;2.4281,8.6602,0;2.428,6.649,0;7.6517,8.6527,0;6.7789,10.1745,0;3.2972,7.1467,0;4.1614,8.659,0;5.0361,8.1538,0;1.5601,7.1467,0;7.653,9.6628,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;5.9092,9.665,0;3.296,8.1523,0;5.9079,8.655,0;3.7273,5.0141,0;6.7765,9.1672,0;2.4288,7.6543,0;-2.1338,3.0831,0;-2.5903,1.1954,0;3.3057,12.6044,0;5.0388,13.0145,0;0,2.0104,0;1.8703,5.0953,0;8.2588,11.3046,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;6.3582,6.964,0;-3.5748,1.0198,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;4.3882,11.0148,0;6.1105,12.9346,0;6.3625,12.3145,0;4.485,6.2646,0;3.8426,6.2646,0;5.5275,7.2352,0;5.2053,6.6789,0;3.6647,9.5784,0;3.9859,10.1361,0;1.0679,8.0645,0;1.3873,8.6215,0;4.7137,10.5539,0;5.3562,10.5531,0;2.1059,9.0426,0;2.7502,9.0426,0;2.7489,6.2655,0;2.1069,6.2657,0;8.1517,8.6521,0;7.651,8.1527,0;7.101,10.5569,0;3.7299,7.3972,0;4.1628,8.159,0;5.0365,8.6538,0;1.0677,7.2331,0;8.1451,9.5746,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.0254,9.6009,0;6.5275,8.7336,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.7516,11.3892,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.7449,.5497,0;

Duplicates ChEBI28143

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28143.sdf

Formula	C₃₆H₅₆O₁₄
MW	712.83
InChIKey	CKNOLMVLQUPVMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.97
logP	-0.0948
PSA	214.06
MR	174.255
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.10425
PM7_Total_Energy_ev	-9311.9379
PM7_Electronic_Energy_ev	-107397.82992
PM7_Dipole_Debye	6.57345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	634.38
PM7_COSMO_Volue_cubic_ang	839.33
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	2.4510279373885475
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-14,16-dihydroxy-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-hydroxy-4-methoxy-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-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)C)C)O)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3
InChI_3D	1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
AuxInfo	1/0/N:32,34,33,35,5,6,8,7,10,9,1,11,12,36,4,26,2,14,17,15,16,18,25,3,13,21,19,23,24,22,20,27,28,30,29,31,47,41,37,43,42,44,45,46,50,38,40,48,39,49/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s7;s8;;;s2;s5s11;s7;s6s15;s8s11;s12s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s9s13;s10s14s15;s12s16s29;s26;s29;s30;;s25;d3;s3s4;s25s27;s26s28;s18;s19;s21;s23;s24;s31;s36;s17s28;s22s27;s20s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;/rC:4.6522,11.4394,0;5.6511,11.5126,0;4.2769,12.3662,0;5.8924,12.4847,0;4.1638,6.6478,0;5.0349,7.149,0;4.1569,9.6663,0;1.5602,8.1523,0;5.0345,10.1704,0;2.4281,8.6602,0;2.428,6.649,0;7.6517,8.6527,0;6.7789,10.1745,0;3.2972,7.1467,0;4.1614,8.659,0;5.0361,8.1538,0;1.5601,7.1467,0;7.653,9.6628,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;5.9092,9.665,0;3.296,8.1523,0;5.9079,8.655,0;3.7273,5.0141,0;6.7765,9.1672,0;2.4288,7.6543,0;-2.1338,3.0831,0;-2.5903,1.1954,0;3.3057,12.6044,0;5.0388,13.0145,0;0,2.0104,0;1.8703,5.0953,0;8.2588,11.3046,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;6.3582,6.964,0;-3.5748,1.0198,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;4.3882,11.0148,0;6.1105,12.9346,0;6.3625,12.3145,0;4.485,6.2646,0;3.8426,6.2646,0;5.5275,7.2352,0;5.2053,6.6789,0;3.6647,9.5784,0;3.9859,10.1361,0;1.0679,8.0645,0;1.3873,8.6215,0;4.7137,10.5539,0;5.3562,10.5531,0;2.1059,9.0426,0;2.7502,9.0426,0;2.7489,6.2655,0;2.1069,6.2657,0;8.1517,8.6521,0;7.651,8.1527,0;7.101,10.5569,0;3.7299,7.3972,0;4.1628,8.159,0;5.0365,8.6538,0;1.0677,7.2331,0;8.1451,9.5746,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.0254,9.6009,0;6.5275,8.7336,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.7516,11.3892,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.7449,.5497,0;
Duplicates	ChEBI28143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28143.sdf