CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186310_m1_s0 (100853)

Formula C₃₁H₅₁O₁₂S

MW 647.8

InChIKey XTZUZEHRZOFJOF-DTFHCNJKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 16

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 -0.39

logP 2.2546

PSA 211.82

MR 160.367

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -591.18072

PM7_Total_Energy_ev -8219.45856

PM7_Electronic_Energy_ev -91269.92327

PM7_Dipole_Debye 45.83257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.806

PM7_LUMO_Energy_ev 2.338

PM7_COSMO_Area_square_ang 573.98

PM7_COSMO_Volue_cubic_ang 764.1

PM7_Electron_Affinity_ev -2.338

PM7_Ionization_Energy_ev 5.806

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -1.734

PM7_Electronigativity_ev 1.734

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 0.36919891944990174

OPENEYE_Name [(~{E},2~{S},5~{R})-2-methyl-5-[(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]hex-3-enyl] sulfate

SMILES C(=CC(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](COS(=O)(=O)O)/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

InChI 1/C31H52O12S/c1-16(14-42-44(38,39)40)5-6-17(2)19-12-21(32)27-30(19,4)10-8-24-29(3)9-7-18(11-20(29)22(33)13-31(24,27)37)43-28-26(36)25(35)23(34)15-41-28/h5-6,16-28,32-37H,7-15H2,1-4H3,(H,38,39,40)/p-1/fC31H51O12S/q-1

InChI_3D 1S/C31H52O12S/c1-16(14-42-44(38,39)40)5-6-17(2)19-12-21(32)27-30(19,4)10-8-24-29(3)9-7-18(11-20(29)22(33)13-31(24,27)37)43-28-26(36)25(35)23(34)15-41-28/h5-6,16-28,32-37H,7-15H2,1-4H3,(H,38,39,40)/b6-5+/t16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+,31+/m0/s1

AuxInfo 1/1/N:28,27,25,26,2,1,4,3,6,5,7,8,9,29,10,31,30,15,14,12,16,17,18,11,19,20,13,21,22,23,24,36,37,38,39,40,41,32,33,34,35,43,42,44/E:(38,39,40)/F:m/E:m/CRV:44.6/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;;;s3;s7;;s8;s4s7;s8s13;s9s12;s10;s18;s19;s20;s6s11s12;s5s13s14;s9s11s13;s22;s23;;;;s1s14s27;s2s28s29;;;;s10s21;s16;s17;s18;s19;s20;s24;s15s21;s29;s32d33d34s43;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;s30;s31;s36;s37;s38;s39;s40;s41;/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;7.9414,9.922,0;5.9347,8.425,0;7.3014,10.6903,0;9.8613,7.6168,0;8.453,7.7452,0;9.9898,9.0251,0;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;8.5814,9.1536,0;9.2214,8.3852,0;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;8.3256,10.2419,0;7.5572,9.602,0;5.5505,8.105,0;7.6856,11.0103,0;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 ChEBI186310_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186310_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186310_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186310_m1_s0.sdf

Formula	C₃₁H₅₁O₁₂S
MW	647.8
InChIKey	XTZUZEHRZOFJOF-DTFHCNJKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	16
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	-0.39
logP	2.2546
PSA	211.82
MR	160.367
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-591.18072
PM7_Total_Energy_ev	-8219.45856
PM7_Electronic_Energy_ev	-91269.92327
PM7_Dipole_Debye	45.83257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.806
PM7_LUMO_Energy_ev	2.338
PM7_COSMO_Area_square_ang	573.98
PM7_COSMO_Volue_cubic_ang	764.1
PM7_Electron_Affinity_ev	-2.338
PM7_Ionization_Energy_ev	5.806
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-1.734
PM7_Electronigativity_ev	1.734
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	0.36919891944990174
OPENEYE_Name	[(~{E},2~{S},5~{R})-2-methyl-5-[(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]hex-3-enyl] sulfate
SMILES	C(=CC(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](COS(=O)(=O)O)/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
InChI	1/C31H52O12S/c1-16(14-42-44(38,39)40)5-6-17(2)19-12-21(32)27-30(19,4)10-8-24-29(3)9-7-18(11-20(29)22(33)13-31(24,27)37)43-28-26(36)25(35)23(34)15-41-28/h5-6,16-28,32-37H,7-15H2,1-4H3,(H,38,39,40)/p-1/fC31H51O12S/q-1
InChI_3D	1S/C31H52O12S/c1-16(14-42-44(38,39)40)5-6-17(2)19-12-21(32)27-30(19,4)10-8-24-29(3)9-7-18(11-20(29)22(33)13-31(24,27)37)43-28-26(36)25(35)23(34)15-41-28/h5-6,16-28,32-37H,7-15H2,1-4H3,(H,38,39,40)/b6-5+/t16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+,31+/m0/s1
AuxInfo	1/1/N:28,27,25,26,2,1,4,3,6,5,7,8,9,29,10,31,30,15,14,12,16,17,18,11,19,20,13,21,22,23,24,36,37,38,39,40,41,32,33,34,35,43,42,44/E:(38,39,40)/F:m/E:m/CRV:44.6/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;;;s3;s7;;s8;s4s7;s8s13;s9s12;s10;s18;s19;s20;s6s11s12;s5s13s14;s9s11s13;s22;s23;;;;s1s14s27;s2s28s29;;;;s10s21;s16;s17;s18;s19;s20;s24;s15s21;s29;s32d33d34s43;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;s30;s31;s36;s37;s38;s39;s40;s41;/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;7.9414,9.922,0;5.9347,8.425,0;7.3014,10.6903,0;9.8613,7.6168,0;8.453,7.7452,0;9.9898,9.0251,0;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;8.5814,9.1536,0;9.2214,8.3852,0;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;8.3256,10.2419,0;7.5572,9.602,0;5.5505,8.105,0;7.6856,11.0103,0;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	ChEBI186310_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186310_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186310_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186310_m1_s0.sdf