CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI792 (197)

Formula C₂₄H₃₂O₁₁S

MW 528.57

InChIKey VRMSCBRLZUCJBX-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.78

logP 2.0825

PSA 188.43

MR 124.218

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.6887

PM7_Total_Energy_ev -6805.47484

PM7_Electronic_Energy_ev -61260.82627

PM7_Dipole_Debye 1.90053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 477.94

PM7_COSMO_Volue_cubic_ang 585.73

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.7251039723564445

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})-13-methyl-3-sulfooxy-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)OS(=O)(=O)O

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

InChI 1/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/f/h28,30H

InChI_3D 1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,31,30,32,25,29,26,27,33,35,28,34,36/E:(28,29)(30,31,32)/F:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,31,30,32,29,25,33,26,27,35,28,34,36/E:(31,32)/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;d7;;;s15s22;s7;s19;s20;s21;;s6;s18s22;d26d27s33s34;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;s29;s30;s31;s32;s33;/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;3.2424,11.4904,0;2.255,13.2297,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.6184,12.8537,0;1.8791,11.8664,0;1.2132,2.441,0;2.7487,12.3601,0;.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;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;4.0495,12.6006,0;

Duplicates ChEBI792

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI792.sdf

Formula	C₂₄H₃₂O₁₁S
MW	528.57
InChIKey	VRMSCBRLZUCJBX-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.78
logP	2.0825
PSA	188.43
MR	124.218
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.6887
PM7_Total_Energy_ev	-6805.47484
PM7_Electronic_Energy_ev	-61260.82627
PM7_Dipole_Debye	1.90053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	477.94
PM7_COSMO_Volue_cubic_ang	585.73
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.7251039723564445
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})-13-methyl-3-sulfooxy-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)OS(=O)(=O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
InChI	1/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/f/h28,30H
InChI_3D	1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,31,30,32,25,29,26,27,33,35,28,34,36/E:(28,29)(30,31,32)/F:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,31,30,32,29,25,33,26,27,35,28,34,36/E:(31,32)/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;d7;;;s15s22;s7;s19;s20;s21;;s6;s18s22;d26d27s33s34;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;s29;s30;s31;s32;s33;/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;3.2424,11.4904,0;2.255,13.2297,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.6184,12.8537,0;1.8791,11.8664,0;1.2132,2.441,0;2.7487,12.3601,0;.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;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;4.0495,12.6006,0;
Duplicates	ChEBI792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI792.sdf