CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189067 (103328)

Formula C₃₂H₅₄O₅

MW 518.78

InChIKey UOCVCGQIJOLRSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.3

logP 5.852

PSA 79.15

MR 150.029

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.08206

PM7_Total_Energy_ev -6137.88929

PM7_Electronic_Energy_ev -64907.31311

PM7_Dipole_Debye 3.38526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 1.133

PM7_COSMO_Area_square_ang 545.86

PM7_COSMO_Volue_cubic_ang 686.22

PM7_Electron_Affinity_ev -1.133

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 10.469

PM7_Global_Hardness_ev 5.2345

PM7_Global_Softness_ev 0.19104021396503965

PM7_Chemical_Potential_ev -4.1015

PM7_Electronigativity_ev 4.1015

PM7_Back_Donation_Energy_ev -1.308625

PM7_Electrophilicity_ev 1.606868110612284

OPENEYE_Name (2~{S},3~{R},4~{S},5~{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]tetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC5C(C(C(CO5)O)O)O

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

InChI 1/C32H54O5/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(37-30-29(35)28(34)27(33)18-36-30)13-15-31(21,4)26(23)14-16-32(24,25)5/h9,19-20,22-30,33-35H,6-8,10-18H2,1-5H3

InChI_3D 1S/C32H54O5/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(37-30-29(35)28(34)27(33)18-36-30)13-15-31(21,4)26(23)14-16-32(24,25)5/h9,19-20,22-30,33-35H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32-/m1/s1

AuxInfo 1/0/N:26,27,25,23,24,28,30,29,1,3,7,5,8,6,9,10,4,11,32,31,2,16,12,15,14,13,17,18,19,20,21,22,34,35,36,33,37/E:(1,2)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;;s3;s6s12;s5s12;s7;s4s8;s11;s17;s18;s19;s2s9s13;s10s14s15;s21;s22;;;;;s28;s28;s15s25s29;s26s27s30;s11s20;s17;s18;s19;s16s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s32;s34;s35;s36;/rC:-.7537,4.6754,0;.2304,4.4986,0;-1.097,5.62,0;.5745,3.5579,0;-2.1293,8.456,0;1.1964,6.9794,0;-1.4795,9.2293,0;2.2068,4.1484,0;1.8703,5.096,0;.8501,7.9303,0;-.8675,1.5027,0;-.4505,6.3891,0;.544,6.2119,0;-.7942,7.3342,0;-.4813,9.0575,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8794,5.2668,0;-.1444,8.1075,0;1.2217,4.3272,0;-1.1284,8.2855,0;1.0739,10.3396,0;5.355,9.0466,0;6.171,10.2016,0;3.2145,9.6931,0;2.2289,9.5236,0;4.2,9.8626,0;1.2434,9.3541,0;5.1855,10.0321,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0758,4.293,0;-1.4181,6.0032,0;-1.5302,5.3702,0;.0821,3.4714,0;.5731,3.0579,0;-2.5121,8.7776,0;-2.4509,8.0732,0;1.5162,6.595,0;1.63,7.2285,0;-1.3096,9.6996,0;-1.9127,9.4789,0;2.5267,3.7641,0;2.6413,4.3959,0;2.3631,5.1809,0;1.8704,5.596,0;1.3425,8.0169,0;.8506,8.4303,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.1287,6.7718,0;.2207,5.8305,0;-1.2039,7.0476,0;-.4812,9.5575,0;1.9912,3.1281,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6915,4.4984,0;1.3928,3.8574,0;.7519,4.1561,0;-1.2175,7.7935,0;-1.0394,8.7775,0;-1.6205,8.3746,0;1.5667,10.4244,0;.5811,10.2549,0;.9891,10.8324,0;4.8623,8.9618,0;5.8478,9.1314,0;5.4398,8.5538,0;6.2558,9.7089,0;6.0863,10.6944,0;6.6638,10.2864,0;3.2992,9.2003,0;3.1297,10.1859,0;2.1442,10.0164,0;2.3137,9.0308,0;4.2847,9.3699,0;4.1152,10.3554,0;1.3281,8.8613,0;5.1008,10.5249,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI189067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189067.sdf

Formula	C₃₂H₅₄O₅
MW	518.78
InChIKey	UOCVCGQIJOLRSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.3
logP	5.852
PSA	79.15
MR	150.029
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.08206
PM7_Total_Energy_ev	-6137.88929
PM7_Electronic_Energy_ev	-64907.31311
PM7_Dipole_Debye	3.38526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	1.133
PM7_COSMO_Area_square_ang	545.86
PM7_COSMO_Volue_cubic_ang	686.22
PM7_Electron_Affinity_ev	-1.133
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	10.469
PM7_Global_Hardness_ev	5.2345
PM7_Global_Softness_ev	0.19104021396503965
PM7_Chemical_Potential_ev	-4.1015
PM7_Electronigativity_ev	4.1015
PM7_Back_Donation_Energy_ev	-1.308625
PM7_Electrophilicity_ev	1.606868110612284
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{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]tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC5C(C(C(CO5)O)O)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C
InChI	1/C32H54O5/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(37-30-29(35)28(34)27(33)18-36-30)13-15-31(21,4)26(23)14-16-32(24,25)5/h9,19-20,22-30,33-35H,6-8,10-18H2,1-5H3
InChI_3D	1S/C32H54O5/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(37-30-29(35)28(34)27(33)18-36-30)13-15-31(21,4)26(23)14-16-32(24,25)5/h9,19-20,22-30,33-35H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32-/m1/s1
AuxInfo	1/0/N:26,27,25,23,24,28,30,29,1,3,7,5,8,6,9,10,4,11,32,31,2,16,12,15,14,13,17,18,19,20,21,22,34,35,36,33,37/E:(1,2)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;;s3;s6s12;s5s12;s7;s4s8;s11;s17;s18;s19;s2s9s13;s10s14s15;s21;s22;;;;;s28;s28;s15s25s29;s26s27s30;s11s20;s17;s18;s19;s16s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s32;s34;s35;s36;/rC:-.7537,4.6754,0;.2304,4.4986,0;-1.097,5.62,0;.5745,3.5579,0;-2.1293,8.456,0;1.1964,6.9794,0;-1.4795,9.2293,0;2.2068,4.1484,0;1.8703,5.096,0;.8501,7.9303,0;-.8675,1.5027,0;-.4505,6.3891,0;.544,6.2119,0;-.7942,7.3342,0;-.4813,9.0575,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8794,5.2668,0;-.1444,8.1075,0;1.2217,4.3272,0;-1.1284,8.2855,0;1.0739,10.3396,0;5.355,9.0466,0;6.171,10.2016,0;3.2145,9.6931,0;2.2289,9.5236,0;4.2,9.8626,0;1.2434,9.3541,0;5.1855,10.0321,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0758,4.293,0;-1.4181,6.0032,0;-1.5302,5.3702,0;.0821,3.4714,0;.5731,3.0579,0;-2.5121,8.7776,0;-2.4509,8.0732,0;1.5162,6.595,0;1.63,7.2285,0;-1.3096,9.6996,0;-1.9127,9.4789,0;2.5267,3.7641,0;2.6413,4.3959,0;2.3631,5.1809,0;1.8704,5.596,0;1.3425,8.0169,0;.8506,8.4303,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.1287,6.7718,0;.2207,5.8305,0;-1.2039,7.0476,0;-.4812,9.5575,0;1.9912,3.1281,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6915,4.4984,0;1.3928,3.8574,0;.7519,4.1561,0;-1.2175,7.7935,0;-1.0394,8.7775,0;-1.6205,8.3746,0;1.5667,10.4244,0;.5811,10.2549,0;.9891,10.8324,0;4.8623,8.9618,0;5.8478,9.1314,0;5.4398,8.5538,0;6.2558,9.7089,0;6.0863,10.6944,0;6.6638,10.2864,0;3.2992,9.2003,0;3.1297,10.1859,0;2.1442,10.0164,0;2.3137,9.0308,0;4.2847,9.3699,0;4.1152,10.3554,0;1.3281,8.8613,0;5.1008,10.5249,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI189067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189067.sdf