CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI766 (188)

Formula C₂₄H₃₂O₉

MW 464.51

InChIKey FQYGGFDZJFIDPU-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 -375.19016

PM7_Total_Energy_ev -6038.08829

PM7_Electronic_Energy_ev -54441.72046

PM7_Dipole_Debye 3.23969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 435.91

PM7_COSMO_Volue_cubic_ang 533.1

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.152110617503332

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@]([C@H]2O)(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,30,29,31,32,25,28,33,26/E:(30,31)/F:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,30,29,31,32,28,25,33,26/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;s18;s19;s20;s21;s17s22;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:-1.5051,8.2377,0;-1.8355,9.1875,0;-.1995,9.7675,0;-.5152,8.0606,0;.1386,8.8247,0;-1.1827,9.9524,0;-2.5903,1.1954,0;1.1216,8.6416,0;1.4588,7.6948,0;-.8432,6.3501,0;-.503,5.397,0;2.473,4.8523,0;-.1859,7.1134,0;-.8675,1.5027,0;.8074,6.9298,0;1.1451,5.9826,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8212,4.2614,0;.8675,1.5027,0;.4904,5.2135,0;1.4733,5.0291,0;-3.2346,1.9602,0;0,2.0104,0;-1.5155,10.8954,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-.9054,3.9758,0;1.2132,2.441,0;-1.8297,7.8574,0;-2.3269,9.2799,0;.125,10.1479,0;1.6147,8.7246,0;1.126,9.1416,0;1.7775,7.3095,0;1.8936,7.9418,0;-1.1606,6.7366,0;-1.2783,6.1038,0;-.9959,5.3135,0;-.5067,4.897,0;2.8537,4.5282,0;2.7971,5.233,0;.1398,7.4928,0;-1.0404,1.9719,0;.4832,6.5492,0;1.5566,6.2666,0;2.2498,3.8308,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;.8179,3.7614,0;1.3597,1.4149,0;1.3811,4.5377,0;1.5654,5.5206,0;1.9647,4.9369,0;-1.1903,11.2752,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-1.0814,3.5078,0;

Duplicates ChEBI766;ChEBI137706;ChEBI137723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI766.sdf

Formula	C₂₄H₃₂O₉
MW	464.51
InChIKey	FQYGGFDZJFIDPU-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	-375.19016
PM7_Total_Energy_ev	-6038.08829
PM7_Electronic_Energy_ev	-54441.72046
PM7_Dipole_Debye	3.23969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	435.91
PM7_COSMO_Volue_cubic_ang	533.1
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.152110617503332
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})-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@]([C@H]2O)(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,30,29,31,32,25,28,33,26/E:(30,31)/F:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,19,18,20,14,21,7,22,23,27,30,29,31,32,28,25,33,26/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;s18;s19;s20;s21;s17s22;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:-1.5051,8.2377,0;-1.8355,9.1875,0;-.1995,9.7675,0;-.5152,8.0606,0;.1386,8.8247,0;-1.1827,9.9524,0;-2.5903,1.1954,0;1.1216,8.6416,0;1.4588,7.6948,0;-.8432,6.3501,0;-.503,5.397,0;2.473,4.8523,0;-.1859,7.1134,0;-.8675,1.5027,0;.8074,6.9298,0;1.1451,5.9826,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8212,4.2614,0;.8675,1.5027,0;.4904,5.2135,0;1.4733,5.0291,0;-3.2346,1.9602,0;0,2.0104,0;-1.5155,10.8954,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-.9054,3.9758,0;1.2132,2.441,0;-1.8297,7.8574,0;-2.3269,9.2799,0;.125,10.1479,0;1.6147,8.7246,0;1.126,9.1416,0;1.7775,7.3095,0;1.8936,7.9418,0;-1.1606,6.7366,0;-1.2783,6.1038,0;-.9959,5.3135,0;-.5067,4.897,0;2.8537,4.5282,0;2.7971,5.233,0;.1398,7.4928,0;-1.0404,1.9719,0;.4832,6.5492,0;1.5566,6.2666,0;2.2498,3.8308,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;.8179,3.7614,0;1.3597,1.4149,0;1.3811,4.5377,0;1.5654,5.5206,0;1.9647,4.9369,0;-1.1903,11.2752,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-1.0814,3.5078,0;
Duplicates	ChEBI766;ChEBI137706;ChEBI137723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI766.sdf