CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186644 (101150)

Formula C₃₂H₄₈O₅

MW 512.73

InChIKey SPARTCPUGRJFRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 7

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 5.34

logP 5.8041

PSA 86.99

MR 149.836

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.89725

PM7_Total_Energy_ev -6054.33216

PM7_Electronic_Energy_ev -64420.0966

PM7_Dipole_Debye 3.00377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 520.23

PM7_COSMO_Volue_cubic_ang 704.4

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.0772582254112706

OPENEYE_Name butyl 1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-hydroxy-pent-2-enyl]cyclopropanecarboxylate

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C4(CC4)C(=O)OCCCC)O)C)C)CC(CC1O)O

Canonical_SMILES CCCCOC(=O)C1(CC1)[C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)O

InChI 1/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3

InChI_3D 1S/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/b14-9+,23-10+,24-11-/t21-,25-,26-,27+,28+,29-,31-/m1/s1

AuxInfo 1/0/N:26,27,4,25,28,29,12,11,7,6,5,14,13,8,17,15,16,30,10,18,31,1,3,2,22,21,20,19,32,9,24,23,35,34,36,33,37/E:(16,17)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;;s2;s3;s11;;s13;;s15;s12;;s1s18;s3s13;s14;s10s18;s9s15s16;s17s20s21;s24;;;s26;s28;s29;s7s21s27;s8s23;d9;s19;s22;s32;s9s30;s4;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.8957,3.3222,0;3.0004,4.3167,0;5.3872,4.3014,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.5859,6.1024,0;5.5473,5.827,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;4.8275,5.13,0;1.736,1.0058,0;2.545,.4179,0;7.1883,.0876,0;1.5755,3.8291,0;6.6286,.9162,0;6.0689,1.7449,0;5.5092,2.5736,0;1.9822,2.9156,0;3.9139,4.7234,0;6.3848,4.3718,0;3.203,-6.1435,0;-.8656,-4.2011,0;4.3206,3.8098,0;4.9494,3.4023,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.3002,3.0283,0;2.5959,4.6107,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;4.6382,6.5996,0;4.0871,6.0677,0;5.9521,5.5335,0;5.7662,6.2765,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;6.774,-.1923,0;7.6027,.3674,0;7.4682,-.3268,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;7.0429,1.1961,0;6.2143,.6364,0;6.4832,2.0248,0;5.6545,1.4651,0;5.9235,2.8535,0;5.0948,2.2938,0;1.5254,2.7122,0;3.7106,5.1802,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.0267,3.4053,0;

Duplicates ChEBI186644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186644.sdf

Formula	C₃₂H₄₈O₅
MW	512.73
InChIKey	SPARTCPUGRJFRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	7
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	5.34
logP	5.8041
PSA	86.99
MR	149.836
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.89725
PM7_Total_Energy_ev	-6054.33216
PM7_Electronic_Energy_ev	-64420.0966
PM7_Dipole_Debye	3.00377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	520.23
PM7_COSMO_Volue_cubic_ang	704.4
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.0772582254112706
OPENEYE_Name	butyl 1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-hydroxy-pent-2-enyl]cyclopropanecarboxylate
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C4(CC4)C(=O)OCCCC)O)C)C)CC(CC1O)O
Canonical_SMILES	CCCCOC(=O)C1(CC1)[C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)O
InChI	1/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3
InChI_3D	1S/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/b14-9+,23-10+,24-11-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
AuxInfo	1/0/N:26,27,4,25,28,29,12,11,7,6,5,14,13,8,17,15,16,30,10,18,31,1,3,2,22,21,20,19,32,9,24,23,35,34,36,33,37/E:(16,17)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;;s2;s3;s11;;s13;;s15;s12;;s1s18;s3s13;s14;s10s18;s9s15s16;s17s20s21;s24;;;s26;s28;s29;s7s21s27;s8s23;d9;s19;s22;s32;s9s30;s4;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.8957,3.3222,0;3.0004,4.3167,0;5.3872,4.3014,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.5859,6.1024,0;5.5473,5.827,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;4.8275,5.13,0;1.736,1.0058,0;2.545,.4179,0;7.1883,.0876,0;1.5755,3.8291,0;6.6286,.9162,0;6.0689,1.7449,0;5.5092,2.5736,0;1.9822,2.9156,0;3.9139,4.7234,0;6.3848,4.3718,0;3.203,-6.1435,0;-.8656,-4.2011,0;4.3206,3.8098,0;4.9494,3.4023,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.3002,3.0283,0;2.5959,4.6107,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;4.6382,6.5996,0;4.0871,6.0677,0;5.9521,5.5335,0;5.7662,6.2765,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;6.774,-.1923,0;7.6027,.3674,0;7.4682,-.3268,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;7.0429,1.1961,0;6.2143,.6364,0;6.4832,2.0248,0;5.6545,1.4651,0;5.9235,2.8535,0;5.0948,2.2938,0;1.5254,2.7122,0;3.7106,5.1802,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.0267,3.4053,0;
Duplicates	ChEBI186644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186644.sdf