CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187963 (102328)

Formula C₃₂H₅₄O₄

MW 502.78

InChIKey WTQXZYVWLNPNEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 6.626

PSA 80.92

MR 152.637

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.865

PM7_Total_Energy_ev -5842.4325

PM7_Electronic_Energy_ev -61406.67452

PM7_Dipole_Debye 4.34262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 556.57

PM7_COSMO_Volue_cubic_ang 699.29

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.097

PM7_Electronigativity_ev 4.097

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 1.9581671721885208

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[5-hydroxy-1-(4-hydroxy-4-methyl-pentyl)-5-methyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(CCCC(C)(C)O)CCCC(C)(C)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]3C(CCCC(O)(C)C)CCCC(O)(C)C)C)/C1

InChI 1/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3

InChI_3D 1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1

AuxInfo 1/0/N:4,20,21,22,23,19,24,25,9,26,27,8,6,5,11,10,28,29,12,7,13,1,30,3,2,17,16,15,14,31,32,18,34,33,35,36/E:(2,3,4,5)(7,8)(10,11)(17,18)(30,31)(35,36)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;;s24;s25;s24;s25;s16s26s27;s20s21s28;s22s23s29;s14;s17;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;s29;s30;s33;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;.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;-.558,6.1632,0;-.0511,7.4835,0;6.0431,3.6286,0;6.5501,4.9488,0;1.1688,4.7427,0;3.8093,3.7289,0;1.5755,3.8291,0;2.8957,3.3222,0;.7622,5.6563,0;4.7229,4.1355,0;1.9822,2.9156,0;.3555,6.5699,0;5.6365,4.5422,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;5.2298,5.4558,0;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;-.7614,6.62,0;-.3547,5.7064,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;6.4999,3.8319,0;5.5863,3.4253,0;6.2465,3.1718,0;6.7534,4.4921,0;6.3467,5.4056,0;7.0069,5.1522,0;1.6256,4.9461,0;.7121,4.5394,0;4.0126,3.2721,0;3.606,4.1857,0;1.1187,3.6258,0;2.0323,4.0325,0;2.6924,3.779,0;3.0991,2.8654,0;.3054,5.453,0;1.219,5.8596,0;4.5196,4.5923,0;4.9262,3.6787,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;5.5238,5.8603,0;

Duplicates ChEBI187963

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187963.sdf

Formula	C₃₂H₅₄O₄
MW	502.78
InChIKey	WTQXZYVWLNPNEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	6.626
PSA	80.92
MR	152.637
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.865
PM7_Total_Energy_ev	-5842.4325
PM7_Electronic_Energy_ev	-61406.67452
PM7_Dipole_Debye	4.34262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	556.57
PM7_COSMO_Volue_cubic_ang	699.29
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.097
PM7_Electronigativity_ev	4.097
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	1.9581671721885208
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[5-hydroxy-1-(4-hydroxy-4-methyl-pentyl)-5-methyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(CCCC(C)(C)O)CCCC(C)(C)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]3C(CCCC(O)(C)C)CCCC(O)(C)C)C)/C1
InChI	1/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3
InChI_3D	1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1
AuxInfo	1/0/N:4,20,21,22,23,19,24,25,9,26,27,8,6,5,11,10,28,29,12,7,13,1,30,3,2,17,16,15,14,31,32,18,34,33,35,36/E:(2,3,4,5)(7,8)(10,11)(17,18)(30,31)(35,36)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;;s24;s25;s24;s25;s16s26s27;s20s21s28;s22s23s29;s14;s17;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;s29;s30;s33;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;.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;-.558,6.1632,0;-.0511,7.4835,0;6.0431,3.6286,0;6.5501,4.9488,0;1.1688,4.7427,0;3.8093,3.7289,0;1.5755,3.8291,0;2.8957,3.3222,0;.7622,5.6563,0;4.7229,4.1355,0;1.9822,2.9156,0;.3555,6.5699,0;5.6365,4.5422,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;5.2298,5.4558,0;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;-.7614,6.62,0;-.3547,5.7064,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;6.4999,3.8319,0;5.5863,3.4253,0;6.2465,3.1718,0;6.7534,4.4921,0;6.3467,5.4056,0;7.0069,5.1522,0;1.6256,4.9461,0;.7121,4.5394,0;4.0126,3.2721,0;3.606,4.1857,0;1.1187,3.6258,0;2.0323,4.0325,0;2.6924,3.779,0;3.0991,2.8654,0;.3054,5.453,0;1.219,5.8596,0;4.5196,4.5923,0;4.9262,3.6787,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;5.5238,5.8603,0;
Duplicates	ChEBI187963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187963.sdf