CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI772 (192)

Formula C₂₄H₃₂O₉

MW 464.51

InChIKey CZGFLAQOJPXVRV-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.77

logP 0.4965

PSA 156.91

MR 115.182

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.23054

PM7_Total_Energy_ev -6038.34542

PM7_Electronic_Energy_ev -55252.2158

PM7_Dipole_Debye 2.13126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 426.39

PM7_COSMO_Volue_cubic_ang 530.77

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.366923893251394

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OC5C(C(C(C(O5)C(=O)O)O)O)O)O)C)O

Canonical_SMILES O[C@@H]1C[C@@H]2[C@]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,29,31,30,32,25,28,26,33/E:(30,31)/F:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,29,31,30,32,28,25,26,33/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;s4s10;s7;s9s13;s12s15;s12;s14;s18;s19;s17;s20;s11s16s21;s23;d7;s14s22;s6;s7;s17;s18;s19;s20;s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s27;s28;s29;s30;s31;s32;/rC:5.0272,.3473,0;5.898,-.1558,0;6.7751,1.3421,0;5.0393,1.3528,0;5.9126,1.8514,0;6.7719,.3417,0;-1.2132,2.441,0;5.9176,2.8513,0;5.0511,3.3604,0;3.2977,1.3521,0;2.4255,1.8654,0;2.4498,4.8907,0;4.1709,1.8543,0;-.8675,1.5027,0;4.1773,2.8643,0;3.3104,3.374,0;1.5713,4.3922,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.4319,2.8756,0;2.4356,3.8756,0;-.5734,3.2096,0;0,2.0104,0;7.6356,-.1624,0;-2.1987,2.6108,0;-.1553,4.1066,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.5927,.0999,0;5.8964,-.6558,0;7.2098,1.5893,0;6.0917,3.32,0;6.4094,2.7616,0;4.7325,3.7458,0;5.3753,3.741,0;3.6176,.9678,0;2.9739,.971,0;2.2508,1.3969,0;1.9337,1.9557,0;2.203,5.3256,0;2.8846,5.1375,0;4.6047,2.1029,0;-1.3597,1.4149,0;3.7425,2.6174,0;3.6666,3.7249,0;1.4045,4.8635,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0672,3.4702,0;1.3597,1.4149,0;1.9356,3.8774,0;2.9356,3.8737,0;2.4374,4.3756,0;8.0698,.0856,0;-2.3716,3.08,0;-.4726,4.493,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI772;ChEBI137702

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI772.sdf

Formula	C₂₄H₃₂O₉
MW	464.51
InChIKey	CZGFLAQOJPXVRV-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.77
logP	0.4965
PSA	156.91
MR	115.182
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.23054
PM7_Total_Energy_ev	-6038.34542
PM7_Electronic_Energy_ev	-55252.2158
PM7_Dipole_Debye	2.13126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	426.39
PM7_COSMO_Volue_cubic_ang	530.77
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.366923893251394
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OC5C(C(C(C(O5)C(=O)O)O)O)O)O)C)O
Canonical_SMILES	O[C@@H]1C[C@@H]2[C@]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,29,31,30,32,25,28,26,33/E:(30,31)/F:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,29,31,30,32,28,25,26,33/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;s4s10;s7;s9s13;s12s15;s12;s14;s18;s19;s17;s20;s11s16s21;s23;d7;s14s22;s6;s7;s17;s18;s19;s20;s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s27;s28;s29;s30;s31;s32;/rC:5.0272,.3473,0;5.898,-.1558,0;6.7751,1.3421,0;5.0393,1.3528,0;5.9126,1.8514,0;6.7719,.3417,0;-1.2132,2.441,0;5.9176,2.8513,0;5.0511,3.3604,0;3.2977,1.3521,0;2.4255,1.8654,0;2.4498,4.8907,0;4.1709,1.8543,0;-.8675,1.5027,0;4.1773,2.8643,0;3.3104,3.374,0;1.5713,4.3922,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.4319,2.8756,0;2.4356,3.8756,0;-.5734,3.2096,0;0,2.0104,0;7.6356,-.1624,0;-2.1987,2.6108,0;-.1553,4.1066,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.5927,.0999,0;5.8964,-.6558,0;7.2098,1.5893,0;6.0917,3.32,0;6.4094,2.7616,0;4.7325,3.7458,0;5.3753,3.741,0;3.6176,.9678,0;2.9739,.971,0;2.2508,1.3969,0;1.9337,1.9557,0;2.203,5.3256,0;2.8846,5.1375,0;4.6047,2.1029,0;-1.3597,1.4149,0;3.7425,2.6174,0;3.6666,3.7249,0;1.4045,4.8635,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0672,3.4702,0;1.3597,1.4149,0;1.9356,3.8774,0;2.9356,3.8737,0;2.4374,4.3756,0;8.0698,.0856,0;-2.3716,3.08,0;-.4726,4.493,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI772;ChEBI137702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI772.sdf