CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178094 (94256)

Formula C₂₄H₂₉O₁₄S₂

MW 605.6

InChIKey VFPGVQRZZWWOOK-AWXBDDDINA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 14

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.53

logP 2.9904

PSA 240.18

MR 134.677

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -625.07662

PM7_Total_Energy_ev -7830.27001

PM7_Electronic_Energy_ev -71385.23774

PM7_Dipole_Debye 12.57927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.216

PM7_LUMO_Energy_ev 5.815

PM7_COSMO_Area_square_ang 510.39

PM7_COSMO_Volue_cubic_ang 632.16

PM7_Electron_Affinity_ev -5.815

PM7_Ionization_Energy_ev 2.216

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev 1.7995

PM7_Electronigativity_ev -1.7995

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 0.40321258249284025

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)[O-])C)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O

Canonical_SMILES O[C@H]1[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3OS(=O)(=O)O)C)O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O

InChI 1/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/fC24H29O14S2/q-3

InChI_3D 1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,19,21,20,15,7,22,23,34,35,25,28,26,29,30,27,31,32,36,33,37,38,39,40/E:(27,28)(29,30,31)(32,33,34)/F:m/E:m/CRV:39.6,40.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;s7;;;d7;;;;;s15s22;s19;s21;s6s22;s18;s20;s26d29d30s37;s27d31d32s38;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;s34;s35;/rC:-1.5444,4.3868,0;-.8976,3.6168,0;.4381,4.7253,0;-1.1898,5.3278,0;-.1988,5.4983,0;.0936,3.786,0;-2.5903,1.1954,0;.1471,6.4366,0;-.4936,7.2109,0;-2.8271,5.9216,0;-2.4164,9.5371,0;-3.4123,9.3683,0;-3.4718,6.7018,0;-1.835,6.0955,0;-.8675,1.5027,0;-1.4842,7.0428,0;-2.1251,7.8178,0;-3.7695,8.4206,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.1209,7.6491,0;-2.7762,8.5878,0;-2.9305,.2551,0;-7.0034,10.3192,0;2.4077,-2.875,0;-3.2346,1.9602,0;-5.6347,10.6753,0;-6.6473,8.9506,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-5.2787,9.3066,0;1.1236,-1.3417,0;-6.141,9.8129,0;1.7656,-2.1083,0;-2.0372,4.3026,0;-1.0698,3.1473,0;.931,4.8093,0;.4708,6.8177,0;.5789,6.1844,0;-.6615,7.6818,0;-.0589,7.4579,0;-2.6576,5.4512,0;-3.2615,5.6739,0;-2.4999,10.0301,0;-1.9234,9.6206,0;-3.9038,9.46,0;-3.4081,9.8683,0;-3.7958,6.321,0;-3.9032,6.9545,0;-1.3423,6.1812,0;-1.0404,1.9719,0;-1.9772,6.9591,0;-1.6705,8.0259,0;-4.0921,8.0386,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2455,8.7601,0;-2.3068,8.4154,0;-2.6038,9.0571,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI178094

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178094.sdf

Formula	C₂₄H₂₉O₁₄S₂
MW	605.6
InChIKey	VFPGVQRZZWWOOK-AWXBDDDINA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	14
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.53
logP	2.9904
PSA	240.18
MR	134.677
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-625.07662
PM7_Total_Energy_ev	-7830.27001
PM7_Electronic_Energy_ev	-71385.23774
PM7_Dipole_Debye	12.57927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.216
PM7_LUMO_Energy_ev	5.815
PM7_COSMO_Area_square_ang	510.39
PM7_COSMO_Volue_cubic_ang	632.16
PM7_Electron_Affinity_ev	-5.815
PM7_Ionization_Energy_ev	2.216
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	1.7995
PM7_Electronigativity_ev	-1.7995
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	0.40321258249284025
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-3,5-dihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-sulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)[O-])C)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O
Canonical_SMILES	O[C@H]1[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3OS(=O)(=O)O)C)O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O
InChI	1/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/fC24H29O14S2/q-3
InChI_3D	1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,19,21,20,15,7,22,23,34,35,25,28,26,29,30,27,31,32,36,33,37,38,39,40/E:(27,28)(29,30,31)(32,33,34)/F:m/E:m/CRV:39.6,40.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;s7;;;d7;;;;;s15s22;s19;s21;s6s22;s18;s20;s26d29d30s37;s27d31d32s38;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;s34;s35;/rC:-1.5444,4.3868,0;-.8976,3.6168,0;.4381,4.7253,0;-1.1898,5.3278,0;-.1988,5.4983,0;.0936,3.786,0;-2.5903,1.1954,0;.1471,6.4366,0;-.4936,7.2109,0;-2.8271,5.9216,0;-2.4164,9.5371,0;-3.4123,9.3683,0;-3.4718,6.7018,0;-1.835,6.0955,0;-.8675,1.5027,0;-1.4842,7.0428,0;-2.1251,7.8178,0;-3.7695,8.4206,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.1209,7.6491,0;-2.7762,8.5878,0;-2.9305,.2551,0;-7.0034,10.3192,0;2.4077,-2.875,0;-3.2346,1.9602,0;-5.6347,10.6753,0;-6.6473,8.9506,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-5.2787,9.3066,0;1.1236,-1.3417,0;-6.141,9.8129,0;1.7656,-2.1083,0;-2.0372,4.3026,0;-1.0698,3.1473,0;.931,4.8093,0;.4708,6.8177,0;.5789,6.1844,0;-.6615,7.6818,0;-.0589,7.4579,0;-2.6576,5.4512,0;-3.2615,5.6739,0;-2.4999,10.0301,0;-1.9234,9.6206,0;-3.9038,9.46,0;-3.4081,9.8683,0;-3.7958,6.321,0;-3.9032,6.9545,0;-1.3423,6.1812,0;-1.0404,1.9719,0;-1.9772,6.9591,0;-1.6705,8.0259,0;-4.0921,8.0386,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2455,8.7601,0;-2.3068,8.4154,0;-2.6038,9.0571,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI178094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178094.sdf