CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI791 (196)

Formula C₂₄H₃₂O₈

MW 448.51

InChIKey MTKNDAQYHASLID-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.5257

PSA 136.68

MR 114.02

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.19233

PM7_Total_Energy_ev -5742.98773

PM7_Electronic_Energy_ev -51579.21504

PM7_Dipole_Debye 2.25649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 428.63

PM7_COSMO_Volue_cubic_ang 529.19

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.17244321337332

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,27,30,29,31,25,28,32,26/E:(29,30)/F:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,27,30,29,31,28,25,32,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;d7;s15s22;s6;s7;s19;s20;s21;s18s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s27;s28;s29;s30;s31;/rC:.9807,8.6132,0;.9925,9.6187,0;2.7283,9.6086,0;1.8516,8.1104,0;2.7261,8.607,0;1.8663,10.1164,0;-1.2132,2.441,0;3.5885,8.1009,0;3.5841,7.0959,0;.9622,6.613,0;3.5725,4.0779,0;2.6955,3.5769,0;.9585,5.601,0;1.8397,7.1077,0;-.8675,1.5027,0;2.7116,6.5977,0;2.7075,5.592,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8305,5.091,0;2.6923,4.5838,0;-.5734,3.2096,0;0,2.0104,0;1.8736,11.1164,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.5463,8.3657,0;.5617,9.8725,0;3.1627,9.8562,0;4.0804,8.0115,0;3.7624,8.5697,0;3.753,6.6253,0;4.0769,7.1806,0;.7949,7.0843,0;.4693,6.5291,0;3.8206,3.6438,0;4.0067,4.326,0;2.3735,3.1943,0;3.0157,3.1929,0;.4665,5.6899,0;.7852,5.132,0;2.2749,7.3539,0;-1.3597,1.4149,0;2.2773,6.3498,0;3.191,5.7194,0;1.3265,4.1739,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9459,5.0147,0;2.4387,4.1529,0;3.1232,4.3302,0;2.3084,11.3632,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI791;ChEBI137490

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI791.sdf

Formula	C₂₄H₃₂O₈
MW	448.51
InChIKey	MTKNDAQYHASLID-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.5257
PSA	136.68
MR	114.02
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.19233
PM7_Total_Energy_ev	-5742.98773
PM7_Electronic_Energy_ev	-51579.21504
PM7_Dipole_Debye	2.25649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	428.63
PM7_COSMO_Volue_cubic_ang	529.19
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.17244321337332
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,27,30,29,31,25,28,32,26/E:(29,30)/F:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,27,30,29,31,28,25,32,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;d7;s15s22;s6;s7;s19;s20;s21;s18s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s27;s28;s29;s30;s31;/rC:.9807,8.6132,0;.9925,9.6187,0;2.7283,9.6086,0;1.8516,8.1104,0;2.7261,8.607,0;1.8663,10.1164,0;-1.2132,2.441,0;3.5885,8.1009,0;3.5841,7.0959,0;.9622,6.613,0;3.5725,4.0779,0;2.6955,3.5769,0;.9585,5.601,0;1.8397,7.1077,0;-.8675,1.5027,0;2.7116,6.5977,0;2.7075,5.592,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8305,5.091,0;2.6923,4.5838,0;-.5734,3.2096,0;0,2.0104,0;1.8736,11.1164,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.5463,8.3657,0;.5617,9.8725,0;3.1627,9.8562,0;4.0804,8.0115,0;3.7624,8.5697,0;3.753,6.6253,0;4.0769,7.1806,0;.7949,7.0843,0;.4693,6.5291,0;3.8206,3.6438,0;4.0067,4.326,0;2.3735,3.1943,0;3.0157,3.1929,0;.4665,5.6899,0;.7852,5.132,0;2.2749,7.3539,0;-1.3597,1.4149,0;2.2773,6.3498,0;3.191,5.7194,0;1.3265,4.1739,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9459,5.0147,0;2.4387,4.1529,0;3.1232,4.3302,0;2.3084,11.3632,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI791;ChEBI137490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI791.sdf