CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178537_s0 (94664)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey MEJNJVYTSDEKIO-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 11

Unbranched_Chain 5

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 4.71

logP 5.4737

PSA 69.92

MR 133.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.86246

PM7_Total_Energy_ev -5242.36041

PM7_Electronic_Energy_ev -50008.98906

PM7_Dipole_Debye 2.05247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 507.62

PM7_COSMO_Volue_cubic_ang 607.19

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.011467822363018

OPENEYE_Name (1~{R},3~{S},5~{E})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1-(5-hydroxy-5-methyl-hexoxy)ethyl]-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)OCCCCC(C)(C)O)C)CC(CC1O)O

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

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

InChI_3D 1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11+/t20-,23-,24-,25+,26+,28+/m1/s1

AuxInfo 1/0/N:4,20,21,22,19,23,24,9,8,6,5,11,10,25,12,26,7,13,1,27,3,2,17,16,15,14,28,18,30,29,31,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;s24;s16s20;s21s22s25;s14;s17;s28;s26s27;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;s24;s24;s25;s25;s26;s26;s27;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;1.5755,3.8291,0;2.5894,6.4696,0;3.0963,7.7899,0;4.3162,5.0491,0;4.7229,4.1355,0;3.9096,5.9627,0;3.8093,3.7289,0;1.9822,2.9156,0;3.5029,6.8763,0;3.203,-6.1435,0;-.8656,-4.2011,0;4.4165,7.2829,0;2.8957,3.3222,0;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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;2.7927,6.0128,0;2.386,6.9264,0;2.1326,6.2663,0;2.6395,7.5865,0;3.5531,7.9932,0;2.893,8.2467,0;4.773,5.2524,0;3.8595,4.8458,0;4.9262,3.6787,0;5.1797,4.3389,0;3.4528,5.7594,0;4.3664,6.166,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.4688,7.7802,0;

Duplicates ChEBI178537_s0;ChEBI178542;ChEBI178543

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178537_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178537_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178537_s0.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	MEJNJVYTSDEKIO-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	11
Unbranched_Chain	5
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	4.71
logP	5.4737
PSA	69.92
MR	133.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.86246
PM7_Total_Energy_ev	-5242.36041
PM7_Electronic_Energy_ev	-50008.98906
PM7_Dipole_Debye	2.05247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	507.62
PM7_COSMO_Volue_cubic_ang	607.19
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.011467822363018
OPENEYE_Name	(1~{R},3~{S},5~{E})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1-(5-hydroxy-5-methyl-hexoxy)ethyl]-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)OCCCCC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2CCC[C@@]3([C@H]2CC[C@@H]3[C@H](OCCCCC(O)(C)C)C)C)/C1
InChI	1/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3
InChI_3D	1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11+/t20-,23-,24-,25+,26+,28+/m1/s1
AuxInfo	1/0/N:4,20,21,22,19,23,24,9,8,6,5,11,10,25,12,26,7,13,1,27,3,2,17,16,15,14,28,18,30,29,31,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;s24;s16s20;s21s22s25;s14;s17;s28;s26s27;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;s24;s24;s25;s25;s26;s26;s27;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;1.5755,3.8291,0;2.5894,6.4696,0;3.0963,7.7899,0;4.3162,5.0491,0;4.7229,4.1355,0;3.9096,5.9627,0;3.8093,3.7289,0;1.9822,2.9156,0;3.5029,6.8763,0;3.203,-6.1435,0;-.8656,-4.2011,0;4.4165,7.2829,0;2.8957,3.3222,0;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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;2.7927,6.0128,0;2.386,6.9264,0;2.1326,6.2663,0;2.6395,7.5865,0;3.5531,7.9932,0;2.893,8.2467,0;4.773,5.2524,0;3.8595,4.8458,0;4.9262,3.6787,0;5.1797,4.3389,0;3.4528,5.7594,0;4.3664,6.166,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.4688,7.7802,0;
Duplicates	ChEBI178537_s0;ChEBI178542;ChEBI178543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178537_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178537_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178537_s0.sdf