CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178541 (94668)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey MGEJVJKMMUAOIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.4737

PSA 69.92

MR 133.332

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.78098

PM7_Total_Energy_ev -5242.00636

PM7_Electronic_Energy_ev -52015.08587

PM7_Dipole_Debye 0.91236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 486.73

PM7_COSMO_Volue_cubic_ang 609.99

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.097

PM7_Electronigativity_ev 4.097

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 1.958624154025671

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-5-hydroxy-1-methoxy-1,5-dimethyl-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(C)(CCCC(C)(C)O)OC)C)CC(CC1O)O

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

InChI 1/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-27(4)23(20)12-13-25(27)28(5,32-6)16-8-14-26(2,3)31/h10-11,22-25,29-31H,1,7-9,12-18H2,2-6H3

InChI_3D 1S/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-27(4)23(20)12-13-25(27)28(5,32-6)16-8-14-26(2,3)31/h10-11,22-25,29-31H,1,7-9,12-18H2,2-6H3/b20-10+,21-11-/t22-,23+,24+,25+,27+,28+/m1/s1

AuxInfo 1/0/N:4,21,22,19,20,23,9,24,8,6,5,10,11,26,12,25,7,13,1,3,2,17,15,14,16,28,18,27,30,29,31,32/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s24;s24;s16s20s25;s21s22s26;s14;s17;s28;s23s27;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;s29;s30;s31;/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;1.0686,2.5089,0;6.0431,3.6286,0;6.5501,4.9488,0;1.1688,4.7427,0;3.8093,3.7289,0;2.8957,3.3222,0;4.7229,4.1355,0;1.9822,2.9156,0;5.6365,4.5422,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.2298,5.4558,0;1.5755,3.8291,0;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;1.2719,2.0521,0;.8652,2.9657,0;.6118,2.3056,0;5.5863,3.4253,0;6.4999,3.8319,0;6.2465,3.1718,0;6.7534,4.4921,0;6.3467,5.4056,0;7.0069,5.1522,0;.7121,4.5394,0;1.6256,4.9461,0;.9655,5.1995,0;3.606,4.1857,0;4.0126,3.2721,0;3.0991,2.8654,0;2.6924,3.779,0;4.5196,4.5923,0;4.9262,3.6787,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.5238,5.8603,0;

Duplicates ChEBI178541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178541.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	MGEJVJKMMUAOIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.4737
PSA	69.92
MR	133.332
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.78098
PM7_Total_Energy_ev	-5242.00636
PM7_Electronic_Energy_ev	-52015.08587
PM7_Dipole_Debye	0.91236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	486.73
PM7_COSMO_Volue_cubic_ang	609.99
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.097
PM7_Electronigativity_ev	4.097
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	1.958624154025671
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-5-hydroxy-1-methoxy-1,5-dimethyl-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(C)(CCCC(C)(C)O)OC)C)CC(CC1O)O
Canonical_SMILES	CO[C@]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)(CCCC(O)(C)C)C
InChI	1/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-27(4)23(20)12-13-25(27)28(5,32-6)16-8-14-26(2,3)31/h10-11,22-25,29-31H,1,7-9,12-18H2,2-6H3
InChI_3D	1S/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-27(4)23(20)12-13-25(27)28(5,32-6)16-8-14-26(2,3)31/h10-11,22-25,29-31H,1,7-9,12-18H2,2-6H3/b20-10+,21-11-/t22-,23+,24+,25+,27+,28+/m1/s1
AuxInfo	1/0/N:4,21,22,19,20,23,9,24,8,6,5,10,11,26,12,25,7,13,1,3,2,17,15,14,16,28,18,27,30,29,31,32/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s24;s24;s16s20s25;s21s22s26;s14;s17;s28;s23s27;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;s29;s30;s31;/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;1.0686,2.5089,0;6.0431,3.6286,0;6.5501,4.9488,0;1.1688,4.7427,0;3.8093,3.7289,0;2.8957,3.3222,0;4.7229,4.1355,0;1.9822,2.9156,0;5.6365,4.5422,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.2298,5.4558,0;1.5755,3.8291,0;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;1.2719,2.0521,0;.8652,2.9657,0;.6118,2.3056,0;5.5863,3.4253,0;6.4999,3.8319,0;6.2465,3.1718,0;6.7534,4.4921,0;6.3467,5.4056,0;7.0069,5.1522,0;.7121,4.5394,0;1.6256,4.9461,0;.9655,5.1995,0;3.606,4.1857,0;4.0126,3.2721,0;3.0991,2.8654,0;2.6924,3.779,0;4.5196,4.5923,0;4.9262,3.6787,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.5238,5.8603,0;
Duplicates	ChEBI178541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178541.sdf