CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187074 (101522)

Formula C₃₂H₅₄O₅

MW 518.78

InChIKey KSWPGBOZNQWLFD-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 9

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 5.5879

PSA 86.99

MR 149.396

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.75722

PM7_Total_Energy_ev -6137.94036

PM7_Electronic_Energy_ev -70198.49076

PM7_Dipole_Debye 1.68591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev 1.038

PM7_COSMO_Area_square_ang 510.38

PM7_COSMO_Volue_cubic_ang 691.22

PM7_Electron_Affinity_ev -1.038

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 11.089

PM7_Global_Hardness_ev 5.5445

PM7_Global_Softness_ev 0.18035891423933628

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.386125

PM7_Electrophilicity_ev 1.8314133149968437

OPENEYE_Name [(3~{S},5~{R},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{S})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]-2-methyl-cyclopropyl]ethyl]-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate

SMILES C(=O)(C)OC1C2C3CCC(C3(CCC2C4(CCC(CC4(C1O)O)O)C)C)C(C5CC5(C)C(C)C(C)C)C

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

InChI 1/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3

InChI_3D 1S/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-/m0/s1

AuxInfo 1/0/N:28,29,26,27,22,23,25,24,4,2,5,3,6,7,9,8,32,30,31,1,15,13,10,11,14,12,16,17,18,21,19,20,33,34,35,36,37/E:(1,2)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s10s11;s4;s8;s5s9;s12;s16;s6s10s13;s7s11;s9s17s19;s8s14;s1;s18;s19;s21;;;;;s13s14s26;s21s27;s28s29s31;d1;s15;s17;s20;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s34;s35;s36;/rC:5.1017,-.5921,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;2.0983,5.2018,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;2.963,5.7041,0;;3.4748,.0023,0;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;2.0946,6.2037,0;6.0867,-.4197,0;5.2163,2.0206,0;.8686,.5076,0;2.4345,7.1441,0;4.8555,5.0105,0;.1995,5.5172,0;-.4443,7.6586,0;-1.6003,6.844,0;4.0908,4.366,0;.3703,6.5025,0;-.615,6.6733,0;4.7585,-1.5314,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;4.4598,.1747,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;2.2707,4.7325,0;1.6062,5.1134,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.2837,6.0877,0;-.4925,.0863,0;3.6452,-.4678,0;2.2824,-.882,0;6.0005,.0729,0;6.1729,-.9122,0;6.5792,-.3334,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.9643,7.3141,0;2.6045,7.6144,0;2.9048,6.9742,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.6922,5.4318,0;-.2931,5.6026,0;.1142,5.0245,0;-.9369,7.7439,0;-.3589,8.1512,0;.0484,7.5732,0;-1.515,7.3367,0;-1.6857,6.3513,0;-2.093,6.9294,0;3.7085,4.0437,0;.4557,6.9952,0;-.7004,6.1806,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;

Duplicates ChEBI187074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187074.sdf

Formula	C₃₂H₅₄O₅
MW	518.78
InChIKey	KSWPGBOZNQWLFD-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	9
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	5.5879
PSA	86.99
MR	149.396
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.75722
PM7_Total_Energy_ev	-6137.94036
PM7_Electronic_Energy_ev	-70198.49076
PM7_Dipole_Debye	1.68591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	1.038
PM7_COSMO_Area_square_ang	510.38
PM7_COSMO_Volue_cubic_ang	691.22
PM7_Electron_Affinity_ev	-1.038
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	11.089
PM7_Global_Hardness_ev	5.5445
PM7_Global_Softness_ev	0.18035891423933628
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.386125
PM7_Electrophilicity_ev	1.8314133149968437
OPENEYE_Name	[(3~{S},5~{R},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{S})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]-2-methyl-cyclopropyl]ethyl]-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES	C(=O)(C)OC1C2C3CCC(C3(CCC2C4(CCC(CC4(C1O)O)O)C)C)C(C5CC5(C)C(C)C(C)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)C)C)OC(=O)C)C
InChI	1/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3
InChI_3D	1S/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-/m0/s1
AuxInfo	1/0/N:28,29,26,27,22,23,25,24,4,2,5,3,6,7,9,8,32,30,31,1,15,13,10,11,14,12,16,17,18,21,19,20,33,34,35,36,37/E:(1,2)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s10s11;s4;s8;s5s9;s12;s16;s6s10s13;s7s11;s9s17s19;s8s14;s1;s18;s19;s21;;;;;s13s14s26;s21s27;s28s29s31;d1;s15;s17;s20;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s34;s35;s36;/rC:5.1017,-.5921,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;2.0983,5.2018,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;2.963,5.7041,0;;3.4748,.0023,0;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;2.0946,6.2037,0;6.0867,-.4197,0;5.2163,2.0206,0;.8686,.5076,0;2.4345,7.1441,0;4.8555,5.0105,0;.1995,5.5172,0;-.4443,7.6586,0;-1.6003,6.844,0;4.0908,4.366,0;.3703,6.5025,0;-.615,6.6733,0;4.7585,-1.5314,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;4.4598,.1747,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;2.2707,4.7325,0;1.6062,5.1134,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.2837,6.0877,0;-.4925,.0863,0;3.6452,-.4678,0;2.2824,-.882,0;6.0005,.0729,0;6.1729,-.9122,0;6.5792,-.3334,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.9643,7.3141,0;2.6045,7.6144,0;2.9048,6.9742,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.6922,5.4318,0;-.2931,5.6026,0;.1142,5.0245,0;-.9369,7.7439,0;-.3589,8.1512,0;.0484,7.5732,0;-1.515,7.3367,0;-1.6857,6.3513,0;-2.093,6.9294,0;3.7085,4.0437,0;.4557,6.9952,0;-.7004,6.1806,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;
Duplicates	ChEBI187074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187074.sdf