CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36491 (11863)

Formula C₂₅H₃₄O₉

MW 478.54

InChIKey LLCPFVIBUZJITJ-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 1.1832

PSA 145.91

MR 120.251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.81807

PM7_Total_Energy_ev -6187.40207

PM7_Electronic_Energy_ev -57203.97904

PM7_Dipole_Debye 3.30456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 452.01

PM7_COSMO_Volue_cubic_ang 562.81

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.2567903306893085

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

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)C(=O)O)O)O)O)OC)C4CCC5(C(C4CC2)CCC5O)C

Canonical_SMILES COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1

AuxInfo 1/1/N:24,25,8,9,11,12,10,13,1,2,3,14,16,4,17,6,5,18,20,19,21,15,7,22,23,29,31,30,32,26,28,34,33,27/E:(30,31)/F:24,25,8,9,11,12,10,13,1,2,3,14,16,4,17,6,5,18,20,19,21,15,7,22,23,29,31,30,32,28,26,34,33,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;;d7;s15s22;s7;s18;s19;s20;s21;s5s22;s6s25;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s28;s29;s30;s31;s32;/rC:2.8399,1.8428,0;3.538,3.729,0;3.8278,2.0079,0;4.1756,2.9514,0;2.1987,2.6108,0;2.5477,3.5539,0;-1.2132,2.441,0;4.4674,1.2392,0;5.4583,1.4069,0;5.5085,4.0725,0;8.4343,1.909,0;8.7861,2.8559,0;6.5065,4.2407,0;5.1631,3.1263,0;-.8675,1.5027,0;5.8081,2.3489,0;6.7997,2.5164,0;8.1439,3.6391,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.1514,3.4632,0;7.792,2.6953,0;.9216,4.1503,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;9.6658,4.5031,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.9068,4.3215,0;2.6662,1.374,0;3.7115,4.1979,0;4.6356,.7684,0;4.0331,.9914,0;5.9501,1.3168,0;5.4549,.9069,0;5.0164,4.1609,0;5.5112,4.5725,0;8.9029,1.7348,0;8.2601,1.4403,0;9.1112,3.2357,0;9.217,2.6023,0;6.3388,4.7117,0;6.9411,4.4879,0;4.9909,2.6568,0;-1.3597,1.4149,0;5.9821,2.8176,0;6.7526,2.0186,0;7.9744,4.1095,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.176,3.0156,0;7.4081,2.375,0;8.1123,2.3113,0;1.0072,3.6577,0;.836,4.6429,0;.429,4.0647,0;-2.3716,3.08,0;9.6694,5.003,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI36491

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36491.sdf

Formula	C₂₅H₃₄O₉
MW	478.54
InChIKey	LLCPFVIBUZJITJ-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	1.1832
PSA	145.91
MR	120.251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.81807
PM7_Total_Energy_ev	-6187.40207
PM7_Electronic_Energy_ev	-57203.97904
PM7_Dipole_Debye	3.30456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	452.01
PM7_COSMO_Volue_cubic_ang	562.81
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.2567903306893085
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)C(=O)O)O)O)O)OC)C4CCC5(C(C4CC2)CCC5O)C
Canonical_SMILES	COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
AuxInfo	1/1/N:24,25,8,9,11,12,10,13,1,2,3,14,16,4,17,6,5,18,20,19,21,15,7,22,23,29,31,30,32,26,28,34,33,27/E:(30,31)/F:24,25,8,9,11,12,10,13,1,2,3,14,16,4,17,6,5,18,20,19,21,15,7,22,23,29,31,30,32,28,26,34,33,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;;d7;s15s22;s7;s18;s19;s20;s21;s5s22;s6s25;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s28;s29;s30;s31;s32;/rC:2.8399,1.8428,0;3.538,3.729,0;3.8278,2.0079,0;4.1756,2.9514,0;2.1987,2.6108,0;2.5477,3.5539,0;-1.2132,2.441,0;4.4674,1.2392,0;5.4583,1.4069,0;5.5085,4.0725,0;8.4343,1.909,0;8.7861,2.8559,0;6.5065,4.2407,0;5.1631,3.1263,0;-.8675,1.5027,0;5.8081,2.3489,0;6.7997,2.5164,0;8.1439,3.6391,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.1514,3.4632,0;7.792,2.6953,0;.9216,4.1503,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;9.6658,4.5031,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.9068,4.3215,0;2.6662,1.374,0;3.7115,4.1979,0;4.6356,.7684,0;4.0331,.9914,0;5.9501,1.3168,0;5.4549,.9069,0;5.0164,4.1609,0;5.5112,4.5725,0;8.9029,1.7348,0;8.2601,1.4403,0;9.1112,3.2357,0;9.217,2.6023,0;6.3388,4.7117,0;6.9411,4.4879,0;4.9909,2.6568,0;-1.3597,1.4149,0;5.9821,2.8176,0;6.7526,2.0186,0;7.9744,4.1095,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.176,3.0156,0;7.4081,2.375,0;8.1123,2.3113,0;1.0072,3.6577,0;.836,4.6429,0;.429,4.0647,0;-2.3716,3.08,0;9.6694,5.003,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI36491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36491.sdf