CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17495 (6417)

Formula C₃₃H₅₆O₆

MW 548.8

InChIKey FSMCJUNYLQOAIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 5.2129

PSA 99.38

MR 155.998

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.51307

PM7_Total_Energy_ev -6582.82675

PM7_Electronic_Energy_ev -70870.10475

PM7_Dipole_Debye 2.35726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev 1.197

PM7_COSMO_Area_square_ang 571.57

PM7_COSMO_Volue_cubic_ang 728.11

PM7_Electron_Affinity_ev -1.197

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -3.96

PM7_Electronigativity_ev 3.96

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 1.5204188481675394

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3

InChI_3D 1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1

AuxInfo 1/0/N:26,27,25,23,24,29,31,30,1,3,7,5,8,6,9,10,4,28,33,32,2,15,11,14,13,12,19,17,16,18,20,21,22,38,36,35,37,39,34/E:(1,2)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;;s16;s16;s17;s18;s2s9s12;s10s13s14;s21;s22;;;;s19;;s29;s29;s14s25s30;s26s27s31;s19s20;s16;s17;s18;s28;s15s20;s1;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;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s36;s37;s38;/rC:-.4945,5.3792,0;.4897,5.2024,0;-.8377,6.3237,0;.8338,4.2617,0;-1.87,9.1597,0;1.4557,7.6831,0;-1.2202,9.9331,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;-.222,9.7612,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;1.4809,5.031,0;-.8692,8.9893,0;1.3332,11.0434,0;5.6143,9.7504,0;6.4303,10.9054,0;-1.4725,3.1448,0;3.4737,10.3969,0;2.4882,10.2274,0;4.4593,10.5664,0;1.5027,10.0578,0;5.4448,10.7359,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.8166,4.9967,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;-1.0503,10.4033,0;-1.6534,10.1827,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;-.222,10.2612,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;1.8259,11.1281,0;.8404,10.9586,0;1.2484,11.5361,0;5.1215,9.6656,0;6.1071,9.8351,0;5.6991,9.2576,0;6.3456,11.3982,0;6.5151,10.4126,0;6.9231,10.9901,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5585,9.9041,0;3.389,10.8896,0;2.4035,10.7201,0;2.573,9.7346,0;4.544,10.0736,0;4.3745,11.0591,0;1.5874,9.5651,0;5.36,11.2286,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI17495;ChEBI189066

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17495.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17495.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17495.sdf

Formula	C₃₃H₅₆O₆
MW	548.8
InChIKey	FSMCJUNYLQOAIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	5.2129
PSA	99.38
MR	155.998
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.51307
PM7_Total_Energy_ev	-6582.82675
PM7_Electronic_Energy_ev	-70870.10475
PM7_Dipole_Debye	2.35726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	1.197
PM7_COSMO_Area_square_ang	571.57
PM7_COSMO_Volue_cubic_ang	728.11
PM7_Electron_Affinity_ev	-1.197
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-3.96
PM7_Electronigativity_ev	3.96
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	1.5204188481675394
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3
InChI_3D	1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1
AuxInfo	1/0/N:26,27,25,23,24,29,31,30,1,3,7,5,8,6,9,10,4,28,33,32,2,15,11,14,13,12,19,17,16,18,20,21,22,38,36,35,37,39,34/E:(1,2)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;;s16;s16;s17;s18;s2s9s12;s10s13s14;s21;s22;;;;s19;;s29;s29;s14s25s30;s26s27s31;s19s20;s16;s17;s18;s28;s15s20;s1;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;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s36;s37;s38;/rC:-.4945,5.3792,0;.4897,5.2024,0;-.8377,6.3237,0;.8338,4.2617,0;-1.87,9.1597,0;1.4557,7.6831,0;-1.2202,9.9331,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;-.222,9.7612,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;1.4809,5.031,0;-.8692,8.9893,0;1.3332,11.0434,0;5.6143,9.7504,0;6.4303,10.9054,0;-1.4725,3.1448,0;3.4737,10.3969,0;2.4882,10.2274,0;4.4593,10.5664,0;1.5027,10.0578,0;5.4448,10.7359,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.8166,4.9967,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;-1.0503,10.4033,0;-1.6534,10.1827,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;-.222,10.2612,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;1.8259,11.1281,0;.8404,10.9586,0;1.2484,11.5361,0;5.1215,9.6656,0;6.1071,9.8351,0;5.6991,9.2576,0;6.3456,11.3982,0;6.5151,10.4126,0;6.9231,10.9901,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5585,9.9041,0;3.389,10.8896,0;2.4035,10.7201,0;2.573,9.7346,0;4.544,10.0736,0;4.3745,11.0591,0;1.5874,9.5651,0;5.36,11.2286,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI17495;ChEBI189066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17495.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17495.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17495.sdf