CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2149_s0 (471)

Formula C₂₇H₄₈O₈S

MW 532.73

InChIKey KAOLEMQCYWHOJQ-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.07

logP 4.2629

PSA 152.9

MR 139.195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.34134

PM7_Total_Energy_ev -6505.45262

PM7_Electronic_Energy_ev -66955.65148

PM7_Dipole_Debye 6.44663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 511.6

PM7_COSMO_Volue_cubic_ang 652.48

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.538596122407275

OPENEYE_Name [(2~{S},6~{R})-2-(hydroxymethyl)-6-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate

SMILES C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCC(CO)COS(=O)(=O)O

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

InChI 1/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17+,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/1/N:20,18,19,21,22,23,2,1,3,4,5,6,7,24,25,26,27,9,13,12,8,10,14,15,11,16,17,33,30,31,32,28,29,34,35,36/E:(32,33,34)/F:20,18,19,21,22,23,2,1,3,4,5,6,7,24,25,26,27,9,13,12,8,10,14,15,11,16,17,33,30,31,32,34,28,29,35,36/E:(33,34)/CRV:36.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;s21;;;s12s20s22;s23s24s25;;;s13;s14;s15;s24;;s25;d28d29s34s35;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;s32;s33;s34;/rC:6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;2.7609,7.4955,0;4.5742,3.7925,0;1.9963,6.851,0;3.6456,9.5491,0;4.9346,8.0198,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.467,5.562,0;5.0547,9.4289,0;3.5255,8.14,0;4.2901,8.7844,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;2.2584,5.7641,0;3.0231,6.4086,0;1.5539,5.8242,0;.9094,6.5888,0;2.4386,7.8778,0;3.0831,7.1132,0;4.1919,3.4703,0;1.674,7.2333,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;.555,5.0698,0;4.9668,9.9211,0;

Duplicates ChEBI2149_s0;ChEBI177282_s0;ChEBI181350_s0;ChEBI182662_s0;ChEBI182861_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2149_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2149_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2149_s0.sdf

Formula	C₂₇H₄₈O₈S
MW	532.73
InChIKey	KAOLEMQCYWHOJQ-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.07
logP	4.2629
PSA	152.9
MR	139.195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.34134
PM7_Total_Energy_ev	-6505.45262
PM7_Electronic_Energy_ev	-66955.65148
PM7_Dipole_Debye	6.44663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	511.6
PM7_COSMO_Volue_cubic_ang	652.48
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.538596122407275
OPENEYE_Name	[(2~{S},6~{R})-2-(hydroxymethyl)-6-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCC(CO)COS(=O)(=O)O
Canonical_SMILES	OC[C@@H](COS(=O)(=O)O)CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17+,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/1/N:20,18,19,21,22,23,2,1,3,4,5,6,7,24,25,26,27,9,13,12,8,10,14,15,11,16,17,33,30,31,32,28,29,34,35,36/E:(32,33,34)/F:20,18,19,21,22,23,2,1,3,4,5,6,7,24,25,26,27,9,13,12,8,10,14,15,11,16,17,33,30,31,32,34,28,29,35,36/E:(33,34)/CRV:36.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;s21;;;s12s20s22;s23s24s25;;;s13;s14;s15;s24;;s25;d28d29s34s35;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;s32;s33;s34;/rC:6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;2.7609,7.4955,0;4.5742,3.7925,0;1.9963,6.851,0;3.6456,9.5491,0;4.9346,8.0198,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.467,5.562,0;5.0547,9.4289,0;3.5255,8.14,0;4.2901,8.7844,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;2.2584,5.7641,0;3.0231,6.4086,0;1.5539,5.8242,0;.9094,6.5888,0;2.4386,7.8778,0;3.0831,7.1132,0;4.1919,3.4703,0;1.674,7.2333,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;.555,5.0698,0;4.9668,9.9211,0;
Duplicates	ChEBI2149_s0;ChEBI177282_s0;ChEBI181350_s0;ChEBI182662_s0;ChEBI182861_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2149_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2149_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2149_s0.sdf