CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187281_m1_s0 (101715)

Formula C₃₃H₅₅O₁₂S

MW 675.85

InChIKey YWTLHWYRVSPWOJ-RNXITSCZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 102

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.35

logP 2.8907

PSA 211.82

MR 169.981

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.87481

PM7_Total_Energy_ev -8519.75422

PM7_Electronic_Energy_ev -101469.2514

PM7_Dipole_Debye 22.18652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.518

PM7_LUMO_Energy_ev 2.837

PM7_COSMO_Area_square_ang 582.2

PM7_COSMO_Volue_cubic_ang 789.26

PM7_Electron_Affinity_ev -2.837

PM7_Ionization_Energy_ev 6.518

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -1.8405

PM7_Electronigativity_ev 1.8405

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 0.3620994388027793

OPENEYE_Name [(~{E},2~{R},3~{R},6~{R})-2,3-dimethyl-6-[(3~{S},5~{S},6~{R},8~{R},9~{R},10~{R},13~{R},14~{R},15~{S},17~{R})-6,8,15-trihydroxy-10,13-dimethyl-3-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enyl] sulfate

SMILES C(=CC(C)C(C)COS(=O)(=O)[O-])C(C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)O)O)C)O)C

Canonical_SMILES C[C@H]([C@@H](/C=C/[C@H]([C@H]1C[C@@H]([C@H]2[C@]1(C)CC[C@H]1[C@]2(O)C[C@H]([C@@H]2[C@@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)C)COS(=O)(=O)O

InChI 1/C33H56O12S/c1-17(19(3)15-44-46(40,41)42)6-7-18(2)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42)/p-1/fC33H55O12S/q-1

InChI_3D 1S/C33H56O12S/c1-17(19(3)15-44-46(40,41)42)6-7-18(2)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42)/b7-6+/t17-,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-/m1/s1

AuxInfo 1/1/N:28,27,29,25,26,2,1,4,3,6,5,7,8,9,30,10,32,31,33,15,14,12,16,17,18,11,19,20,13,21,22,23,24,38,39,40,41,42,43,34,35,36,37,45,44,46/E:(40,41,42)/F:m/E:m/CRV:46.6/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;;;s3;s7;;s8;s4s7;s8s13;s9s12;s10;s18;s19;s20;s6s11s12;s5s13s14;s9s11s13;s22;s23;;;;;s1s14s27;s2s28;s29s30s32;;;;s10s21;s16;s17;s18;s19;s20;s24;s15s21;s30;s34d35d36s45;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;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;s38;s39;s40;s41;s42;s43;/rC:6.7031,9.0649,0;6.533,10.0504,0;4.4297,6.5874,0;1.8241,5.0887,0;5.3103,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;7.9257,6.5634,0;5.293,4.065,0;-.8675,1.5027,0;4.4283,5.5801,0;3.5553,4.0729,0;6.1747,5.5659,0;7.0546,7.0803,0;1.8182,4.0831,0;7.9185,5.5534,0;4.4189,3.5689,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;5.3,5.0698,0;4.4248,4.5766,0;7.0463,6.073,0;5.2947,9.1934,0;6.6615,11.4587,0;8.7098,10.5619,0;8.5814,9.1536,0;5.9347,8.425,0;7.3014,10.6903,0;7.9414,9.922,0;10.5013,6.8484,0;9.0929,6.9768,0;10.6297,8.2567,0;0,2.0104,0;8.9184,5.5462,0;5.5351,2.2211,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;5.3068,6.0697,0;1.2132,2.441,0;9.2214,8.3852,0;9.8613,7.6168,0;7.1723,8.8922,0;6.0638,10.2231,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;8.1016,7.0315,0;8.4173,6.4723,0;5.786,4.1483,0;5.4606,3.5939,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.9954,5.8304,0;3.124,4.3259,0;6.3005,5.082,0;7.379,7.4608,0;1.3262,4.1724,0;7.9149,5.0534,0;4.0954,3.1877,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.9105,8.8734,0;5.6789,9.5133,0;4.9747,9.5776,0;6.2773,11.1388,0;7.0457,11.7787,0;6.3415,11.8429,0;8.3898,10.9461,0;9.0298,10.1777,0;9.094,10.8819,0;8.9656,9.4735,0;8.1972,8.8336,0;5.5505,8.105,0;7.6856,11.0103,0;7.5572,9.602,0;9.1653,5.1114,0;5.3611,1.7524,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.7415,6.3168,0;

Duplicates ChEBI187281_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187281_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187281_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187281_m1_s0.sdf

Formula	C₃₃H₅₅O₁₂S
MW	675.85
InChIKey	YWTLHWYRVSPWOJ-RNXITSCZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	102
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.35
logP	2.8907
PSA	211.82
MR	169.981
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.87481
PM7_Total_Energy_ev	-8519.75422
PM7_Electronic_Energy_ev	-101469.2514
PM7_Dipole_Debye	22.18652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.518
PM7_LUMO_Energy_ev	2.837
PM7_COSMO_Area_square_ang	582.2
PM7_COSMO_Volue_cubic_ang	789.26
PM7_Electron_Affinity_ev	-2.837
PM7_Ionization_Energy_ev	6.518
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-1.8405
PM7_Electronigativity_ev	1.8405
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	0.3620994388027793
OPENEYE_Name	[(~{E},2~{R},3~{R},6~{R})-2,3-dimethyl-6-[(3~{S},5~{S},6~{R},8~{R},9~{R},10~{R},13~{R},14~{R},15~{S},17~{R})-6,8,15-trihydroxy-10,13-dimethyl-3-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enyl] sulfate
SMILES	C(=CC(C)C(C)COS(=O)(=O)[O-])C(C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)O)O)C)O)C
Canonical_SMILES	C[C@H]([C@@H](/C=C/[C@H]([C@H]1C[C@@H]([C@H]2[C@]1(C)CC[C@H]1[C@]2(O)C[C@H]([C@@H]2[C@@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)C)COS(=O)(=O)O
InChI	1/C33H56O12S/c1-17(19(3)15-44-46(40,41)42)6-7-18(2)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42)/p-1/fC33H55O12S/q-1
InChI_3D	1S/C33H56O12S/c1-17(19(3)15-44-46(40,41)42)6-7-18(2)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42)/b7-6+/t17-,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-/m1/s1
AuxInfo	1/1/N:28,27,29,25,26,2,1,4,3,6,5,7,8,9,30,10,32,31,33,15,14,12,16,17,18,11,19,20,13,21,22,23,24,38,39,40,41,42,43,34,35,36,37,45,44,46/E:(40,41,42)/F:m/E:m/CRV:46.6/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;;;s3;s7;;s8;s4s7;s8s13;s9s12;s10;s18;s19;s20;s6s11s12;s5s13s14;s9s11s13;s22;s23;;;;;s1s14s27;s2s28;s29s30s32;;;;s10s21;s16;s17;s18;s19;s20;s24;s15s21;s30;s34d35d36s45;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;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;s38;s39;s40;s41;s42;s43;/rC:6.7031,9.0649,0;6.533,10.0504,0;4.4297,6.5874,0;1.8241,5.0887,0;5.3103,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;7.9257,6.5634,0;5.293,4.065,0;-.8675,1.5027,0;4.4283,5.5801,0;3.5553,4.0729,0;6.1747,5.5659,0;7.0546,7.0803,0;1.8182,4.0831,0;7.9185,5.5534,0;4.4189,3.5689,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;5.3,5.0698,0;4.4248,4.5766,0;7.0463,6.073,0;5.2947,9.1934,0;6.6615,11.4587,0;8.7098,10.5619,0;8.5814,9.1536,0;5.9347,8.425,0;7.3014,10.6903,0;7.9414,9.922,0;10.5013,6.8484,0;9.0929,6.9768,0;10.6297,8.2567,0;0,2.0104,0;8.9184,5.5462,0;5.5351,2.2211,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;5.3068,6.0697,0;1.2132,2.441,0;9.2214,8.3852,0;9.8613,7.6168,0;7.1723,8.8922,0;6.0638,10.2231,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;8.1016,7.0315,0;8.4173,6.4723,0;5.786,4.1483,0;5.4606,3.5939,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.9954,5.8304,0;3.124,4.3259,0;6.3005,5.082,0;7.379,7.4608,0;1.3262,4.1724,0;7.9149,5.0534,0;4.0954,3.1877,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.9105,8.8734,0;5.6789,9.5133,0;4.9747,9.5776,0;6.2773,11.1388,0;7.0457,11.7787,0;6.3415,11.8429,0;8.3898,10.9461,0;9.0298,10.1777,0;9.094,10.8819,0;8.9656,9.4735,0;8.1972,8.8336,0;5.5505,8.105,0;7.6856,11.0103,0;7.5572,9.602,0;9.1653,5.1114,0;5.3611,1.7524,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.7415,6.3168,0;
Duplicates	ChEBI187281_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187281_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187281_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187281_m1_s0.sdf