CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181797_s0 (97207)

Formula C₂₇H₄₈O₈S

MW 532.73

InChIKey UTBBBXZUPUXYGZ-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 13

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 2.47

logP 4.4054

PSA 152.9

MR 139.233

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.09236

PM7_Total_Energy_ev -6505.5459

PM7_Electronic_Energy_ev -67122.34245

PM7_Dipole_Debye 6.7451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 504.4

PM7_COSMO_Volue_cubic_ang 664.34

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.974

PM7_Global_Hardness_ev 4.987

PM7_Global_Softness_ev 0.20052135552436334

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.24675

PM7_Electrophilicity_ev 2.5822764186885903

OPENEYE_Name [(2~{S},6~{S})-2-hydroxy-2-methyl-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},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(C)(COS(=O)(=O)O)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CCC[C@@](COS(=O)(=O)O)(O)C)C)C)O)C

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

InChI_3D 1S/C27H48O8S/c1-16(6-5-10-25(2,31)15-35-36(32,33)34)19-7-8-20-24-21(14-23(30)27(19,20)4)26(3)11-9-18(28)12-17(26)13-22(24)29/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/t16-,17-,18+,19+,20-,21-,22+,23-,24-,25-,26+,27+/m0/s1

AuxInfo 1/1/N:20,21,18,19,22,23,2,1,3,24,4,5,6,7,25,26,9,13,12,8,10,14,15,11,27,16,17,30,31,32,33,28,29,34,35,36/E:(32,33,34)/F:20,21,18,19,22,23,2,1,3,24,4,5,6,7,25,26,9,13,12,8,10,14,15,11,27,16,17,30,31,32,33,34,28,29,35,36/E:(33,34)/CRV:36.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;;s22;s22;;s12s20s23;s21s24s25;;;s13;s14;s15;s27;;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;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;1.3518,7.6156,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;4.5742,3.7925,0;1.9963,6.851,0;.3469,4.1529,0;-.9421,5.6821,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.7609,7.4955,0;-1.0622,4.273,0;.467,5.562,0;-.2976,4.9175,0;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;.9695,7.2933,0;1.7341,7.9378,0;1.0295,7.9979,0;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;4.1919,3.4703,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;2.673,7.9877,0;-.9743,3.7808,0;

Duplicates ChEBI181797_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181797_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181797_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181797_s0.sdf

Formula	C₂₇H₄₈O₈S
MW	532.73
InChIKey	UTBBBXZUPUXYGZ-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	13
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	2.47
logP	4.4054
PSA	152.9
MR	139.233
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.09236
PM7_Total_Energy_ev	-6505.5459
PM7_Electronic_Energy_ev	-67122.34245
PM7_Dipole_Debye	6.7451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	504.4
PM7_COSMO_Volue_cubic_ang	664.34
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.974
PM7_Global_Hardness_ev	4.987
PM7_Global_Softness_ev	0.20052135552436334
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.24675
PM7_Electrophilicity_ev	2.5822764186885903
OPENEYE_Name	[(2~{S},6~{S})-2-hydroxy-2-methyl-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},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(C)(COS(=O)(=O)O)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CCC[C@@](COS(=O)(=O)O)(O)C)C)C)O)C
InChI	1/C27H48O8S/c1-16(6-5-10-25(2,31)15-35-36(32,33)34)19-7-8-20-24-21(14-23(30)27(19,20)4)26(3)11-9-18(28)12-17(26)13-22(24)29/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C27H48O8S/c1-16(6-5-10-25(2,31)15-35-36(32,33)34)19-7-8-20-24-21(14-23(30)27(19,20)4)26(3)11-9-18(28)12-17(26)13-22(24)29/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/t16-,17-,18+,19+,20-,21-,22+,23-,24-,25-,26+,27+/m0/s1
AuxInfo	1/1/N:20,21,18,19,22,23,2,1,3,24,4,5,6,7,25,26,9,13,12,8,10,14,15,11,27,16,17,30,31,32,33,28,29,34,35,36/E:(32,33,34)/F:20,21,18,19,22,23,2,1,3,24,4,5,6,7,25,26,9,13,12,8,10,14,15,11,27,16,17,30,31,32,33,34,28,29,35,36/E:(33,34)/CRV:36.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;;s22;s22;;s12s20s23;s21s24s25;;;s13;s14;s15;s27;;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;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;1.3518,7.6156,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;4.5742,3.7925,0;1.9963,6.851,0;.3469,4.1529,0;-.9421,5.6821,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.7609,7.4955,0;-1.0622,4.273,0;.467,5.562,0;-.2976,4.9175,0;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;.9695,7.2933,0;1.7341,7.9378,0;1.0295,7.9979,0;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;4.1919,3.4703,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;2.673,7.9877,0;-.9743,3.7808,0;
Duplicates	ChEBI181797_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181797_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181797_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181797_s0.sdf