CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184763_m1 (99459)

Formula C₂₇H₄₃O₁₁S

MW 575.69

InChIKey KTFHNNJQQWKFQS-LHHWAKRVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.09

logP 1.8675

PSA 191.59

MR 139.939

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.32699

PM7_Total_Energy_ev -7324.93734

PM7_Electronic_Energy_ev -77343.43953

PM7_Dipole_Debye 22.14768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.982

PM7_LUMO_Energy_ev 2.337

PM7_COSMO_Area_square_ang 505.36

PM7_COSMO_Volue_cubic_ang 666.28

PM7_Electron_Affinity_ev -2.337

PM7_Ionization_Energy_ev 6.982

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -2.3225

PM7_Electronigativity_ev 2.3225

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 0.5788181403584075

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-[[(3~{S},4~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-4-yl] sulfate

SMILES C=CC1CCC2C1(CCC3C2CCC4C3(CCC(C4OC5C(C(C(C(O5)CO)O)OS(=O)(=O)[O-])O)O)CO)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CC[C@]3([C@H]2CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3C=C)C)CO)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O

InChI 1/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/p-1/fC27H43O11S/q-1

InChI_3D 1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-/m0/s1

AuxInfo 1/1/N:1,25,2,3,5,4,6,7,8,9,10,26,27,11,12,13,14,15,16,21,19,20,17,18,22,23,24,35,36,32,33,34,28,29,30,31,37,38,39/E:(33,34,35)/F:m/E:m/CRV:39.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;s7;s8;s2s3;s5;s4s12;s7s12;s6;s8;s15s16;;s18;s18;s19;s20;s9s11s13;s10s14s15;s23;s21;s24;;;;s21s22;s16;s19;s20;s26;s27;s17s22;s18;s28d29d30s38;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;/rC:9.41,2.5165,0;8.7638,1.7533,0;7.0331,1.052,0;6.1564,.5503,0;3.5496,2.0711,0;2.6813,2.5771,0;5.2957,4.0858,0;2.69,5.5842,0;6.1698,3.5756,0;3.5625,5.0843,0;7.0418,2.0648,0;4.4216,2.5704,0;5.2904,2.0638,0;4.4243,3.5805,0;2.6826,3.577,0;1.8178,5.0836,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.167,2.5655,0;3.5541,4.0788,0;6.167,1.5655,0;-1.4725,3.1448,0;5.0717,4.9501,0;2.4077,-2.875,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;.0942,4.7807,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;5.5696,4.0829,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;9.902,2.4275,0;9.2411,2.9871,0;8.9328,1.2827,0;7.5261,1.1354,0;7.2016,.5812,0;6.4048,.1163,0;5.7225,.302,0;3.8696,1.6869,0;3.2267,1.6893,0;2.5088,2.1078,0;2.1891,2.665,0;4.9744,4.4689,0;5.618,4.468,0;2.3688,5.9674,0;3.0108,5.9677,0;6.3427,4.0448,0;6.6619,3.4871,0;3.7338,5.5541,0;4.0545,4.9953,0;7.2129,2.5346,0;4.8555,2.8188,0;4.9354,1.7117,0;3.9914,3.3303,0;2.6844,4.077,0;1.6475,5.5537,0;1.326,4.1708,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.667,1.5655,0;5.667,1.5655,0;6.167,1.0655,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.5053,5.1991,0;4.8228,5.3837,0;-.227,5.1639,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;6.0696,4.0817,0;

Duplicates ChEBI184763_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184763_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184763_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184763_m1.sdf

Formula	C₂₇H₄₃O₁₁S
MW	575.69
InChIKey	KTFHNNJQQWKFQS-LHHWAKRVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.09
logP	1.8675
PSA	191.59
MR	139.939
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.32699
PM7_Total_Energy_ev	-7324.93734
PM7_Electronic_Energy_ev	-77343.43953
PM7_Dipole_Debye	22.14768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.982
PM7_LUMO_Energy_ev	2.337
PM7_COSMO_Area_square_ang	505.36
PM7_COSMO_Volue_cubic_ang	666.28
PM7_Electron_Affinity_ev	-2.337
PM7_Ionization_Energy_ev	6.982
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-2.3225
PM7_Electronigativity_ev	2.3225
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	0.5788181403584075
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-[[(3~{S},4~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-4-yl] sulfate
SMILES	C=CC1CCC2C1(CCC3C2CCC4C3(CCC(C4OC5C(C(C(C(O5)CO)O)OS(=O)(=O)[O-])O)O)CO)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CC[C@]3([C@H]2CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3C=C)C)CO)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O
InChI	1/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/p-1/fC27H43O11S/q-1
InChI_3D	1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-/m0/s1
AuxInfo	1/1/N:1,25,2,3,5,4,6,7,8,9,10,26,27,11,12,13,14,15,16,21,19,20,17,18,22,23,24,35,36,32,33,34,28,29,30,31,37,38,39/E:(33,34,35)/F:m/E:m/CRV:39.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;s7;s8;s2s3;s5;s4s12;s7s12;s6;s8;s15s16;;s18;s18;s19;s20;s9s11s13;s10s14s15;s23;s21;s24;;;;s21s22;s16;s19;s20;s26;s27;s17s22;s18;s28d29d30s38;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;/rC:9.41,2.5165,0;8.7638,1.7533,0;7.0331,1.052,0;6.1564,.5503,0;3.5496,2.0711,0;2.6813,2.5771,0;5.2957,4.0858,0;2.69,5.5842,0;6.1698,3.5756,0;3.5625,5.0843,0;7.0418,2.0648,0;4.4216,2.5704,0;5.2904,2.0638,0;4.4243,3.5805,0;2.6826,3.577,0;1.8178,5.0836,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.167,2.5655,0;3.5541,4.0788,0;6.167,1.5655,0;-1.4725,3.1448,0;5.0717,4.9501,0;2.4077,-2.875,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;.0942,4.7807,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;5.5696,4.0829,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;9.902,2.4275,0;9.2411,2.9871,0;8.9328,1.2827,0;7.5261,1.1354,0;7.2016,.5812,0;6.4048,.1163,0;5.7225,.302,0;3.8696,1.6869,0;3.2267,1.6893,0;2.5088,2.1078,0;2.1891,2.665,0;4.9744,4.4689,0;5.618,4.468,0;2.3688,5.9674,0;3.0108,5.9677,0;6.3427,4.0448,0;6.6619,3.4871,0;3.7338,5.5541,0;4.0545,4.9953,0;7.2129,2.5346,0;4.8555,2.8188,0;4.9354,1.7117,0;3.9914,3.3303,0;2.6844,4.077,0;1.6475,5.5537,0;1.326,4.1708,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.667,1.5655,0;5.667,1.5655,0;6.167,1.0655,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.5053,5.1991,0;4.8228,5.3837,0;-.227,5.1639,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;6.0696,4.0817,0;
Duplicates	ChEBI184763_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184763_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184763_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184763_m1.sdf