CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188265 (102617)

Formula C₃₂H₅₄O₅

MW 518.78

InChIKey UAKRHUPVCAWPPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 5.5968

PSA 101.15

MR 153.799

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.27582

PM7_Total_Energy_ev -6137.63663

PM7_Electronic_Energy_ev -64754.12051

PM7_Dipole_Debye 0.75567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 566.37

PM7_COSMO_Volue_cubic_ang 702.78

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.1455

PM7_Electronigativity_ev 4.1455

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.0036341669581437

OPENEYE_Name (3~{R},6~{R})-6-[(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]-2,10-dimethyl-undecane-2,3,10-triol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(CCCC(C)(C)O)CCC(C(C)(C)O)O)C)CC(CC1O)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)CCCC(O)(C)C)C)/C1

InChI 1/C32H54O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-29,33-37H,1,7-10,13-20H2,2-6H3

InChI_3D 1S/C32H54O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-29,33-37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25-,26+,27-,28+,29-,32+/m1/s1

AuxInfo 1/0/N:4,20,21,22,23,19,24,9,25,8,6,5,26,10,11,27,28,12,7,13,1,3,29,2,17,15,16,14,30,31,32,18,34,33,35,36,37/E:(2,3)(4,5)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s24;;s26;s24;s16s25s26;s27;s20s21s28;s22s23s30;s14;s17;s30;s31;s32;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s35;s36;s37;/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;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.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;1.736,1.0058,0;2.545,.4179,0;5.2298,5.4558,0;6.5501,4.9488,0;-1.065,4.843,0;-.558,6.1632,0;3.8093,3.7289,0;2.8957,3.3222,0;1.0686,2.5089,0;.6619,3.4225,0;4.7229,4.1355,0;1.9822,2.9156,0;.2553,4.3361,0;5.6365,4.5422,0;-.1514,5.2497,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.1688,4.7427,0;6.0431,3.6286,0;.7622,5.6563,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.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;.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;5.6866,5.6591,0;4.773,5.2524,0;5.0265,5.9126,0;6.3467,5.4056,0;6.7534,4.4921,0;7.0069,5.1522,0;-.8616,4.3862,0;-1.2683,5.2998,0;-1.5218,4.6397,0;-.1013,6.3666,0;-1.0148,5.9599,0;-.7614,6.62,0;4.0126,3.2721,0;3.606,4.1857,0;2.6924,3.779,0;3.0991,2.8654,0;.6118,2.3056,0;1.2719,2.0521,0;.2051,3.2192,0;1.1187,3.6258,0;4.5196,4.5923,0;4.9262,3.6787,0;1.7788,3.3724,0;-.2015,4.1327,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.5733,4.4488,0;6.5404,3.5763,0;.8145,6.1536,0;

Duplicates ChEBI188265;ChEBI188281

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188265.sdf

Formula	C₃₂H₅₄O₅
MW	518.78
InChIKey	UAKRHUPVCAWPPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	5.5968
PSA	101.15
MR	153.799
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.27582
PM7_Total_Energy_ev	-6137.63663
PM7_Electronic_Energy_ev	-64754.12051
PM7_Dipole_Debye	0.75567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	566.37
PM7_COSMO_Volue_cubic_ang	702.78
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.1455
PM7_Electronigativity_ev	4.1455
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.0036341669581437
OPENEYE_Name	(3~{R},6~{R})-6-[(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]-2,10-dimethyl-undecane-2,3,10-triol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(CCCC(C)(C)O)CCC(C(C)(C)O)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)CCCC(O)(C)C)C)/C1
InChI	1/C32H54O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-29,33-37H,1,7-10,13-20H2,2-6H3
InChI_3D	1S/C32H54O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-29,33-37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25-,26+,27-,28+,29-,32+/m1/s1
AuxInfo	1/0/N:4,20,21,22,23,19,24,9,25,8,6,5,26,10,11,27,28,12,7,13,1,3,29,2,17,15,16,14,30,31,32,18,34,33,35,36,37/E:(2,3)(4,5)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s24;;s26;s24;s16s25s26;s27;s20s21s28;s22s23s30;s14;s17;s30;s31;s32;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s35;s36;s37;/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;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.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;1.736,1.0058,0;2.545,.4179,0;5.2298,5.4558,0;6.5501,4.9488,0;-1.065,4.843,0;-.558,6.1632,0;3.8093,3.7289,0;2.8957,3.3222,0;1.0686,2.5089,0;.6619,3.4225,0;4.7229,4.1355,0;1.9822,2.9156,0;.2553,4.3361,0;5.6365,4.5422,0;-.1514,5.2497,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.1688,4.7427,0;6.0431,3.6286,0;.7622,5.6563,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.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;.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;5.6866,5.6591,0;4.773,5.2524,0;5.0265,5.9126,0;6.3467,5.4056,0;6.7534,4.4921,0;7.0069,5.1522,0;-.8616,4.3862,0;-1.2683,5.2998,0;-1.5218,4.6397,0;-.1013,6.3666,0;-1.0148,5.9599,0;-.7614,6.62,0;4.0126,3.2721,0;3.606,4.1857,0;2.6924,3.779,0;3.0991,2.8654,0;.6118,2.3056,0;1.2719,2.0521,0;.2051,3.2192,0;1.1187,3.6258,0;4.5196,4.5923,0;4.9262,3.6787,0;1.7788,3.3724,0;-.2015,4.1327,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.5733,4.4488,0;6.5404,3.5763,0;.8145,6.1536,0;
Duplicates	ChEBI188265;ChEBI188281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188265.sdf