CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178548 (94672)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey IURVMXSCXUBNCV-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 2

Chiral_Centers 7

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 0

XLogP3 0

XLogP 4.55

logP 5.0656

PSA 80.92

MR 133.409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.67232

PM7_Total_Energy_ev -5242.4963

PM7_Electronic_Energy_ev -51625.78429

PM7_Dipole_Debye 1.66873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 481.79

PM7_COSMO_Volue_cubic_ang 606.18

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.005785980872405

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},3~{R})-3,5-dihydroxy-1,3,5-trimethyl-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)CC(C)(CC(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](C[C@](CC(O)(C)C)(O)C)C)C)/C1

InChI 1/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3

InChI_3D 1S/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1

AuxInfo 1/0/N:20,4,21,22,23,19,9,8,6,5,11,10,12,7,13,24,25,26,1,3,2,17,16,15,14,27,28,18,30,29,31,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;;s16s20s24;s21s22s25;s23s24s25;s14;s17;s27;s28;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;s29;s30;s31;s32;/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;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;.2553,4.3361,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;1.1688,4.7427,0;3.203,-6.1435,0;-.8656,-4.2011,0;-.558,6.1632,0;2.0824,5.1494,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.0519,4.7929,0;.4586,3.8793,0;-.2015,4.1327,0;1.1187,3.6258,0;2.0323,4.0325,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.9625,6.4572,0;2.4869,4.8555,0;

Duplicates ChEBI178548

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178548.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	IURVMXSCXUBNCV-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	2
Chiral_Centers	7
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	0
XLogP3	0
XLogP	4.55
logP	5.0656
PSA	80.92
MR	133.409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.67232
PM7_Total_Energy_ev	-5242.4963
PM7_Electronic_Energy_ev	-51625.78429
PM7_Dipole_Debye	1.66873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	481.79
PM7_COSMO_Volue_cubic_ang	606.18
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.005785980872405
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},3~{R})-3,5-dihydroxy-1,3,5-trimethyl-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)CC(C)(CC(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](C[C@](CC(O)(C)C)(O)C)C)C)/C1
InChI	1/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3
InChI_3D	1S/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
AuxInfo	1/0/N:20,4,21,22,23,19,9,8,6,5,11,10,12,7,13,24,25,26,1,3,2,17,16,15,14,27,28,18,30,29,31,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;;s16s20s24;s21s22s25;s23s24s25;s14;s17;s27;s28;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;s29;s30;s31;s32;/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;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;.2553,4.3361,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;1.1688,4.7427,0;3.203,-6.1435,0;-.8656,-4.2011,0;-.558,6.1632,0;2.0824,5.1494,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.0519,4.7929,0;.4586,3.8793,0;-.2015,4.1327,0;1.1187,3.6258,0;2.0323,4.0325,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.9625,6.4572,0;2.4869,4.8555,0;
Duplicates	ChEBI178548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178548.sdf