CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33237 (10552)

Formula C₂₈H₄₆O

MW 398.67

InChIKey DIPPFEXMRDPFBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.6

logP 7.865

PSA 20.23

MR 129.848

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.11831

PM7_Total_Energy_ev -4356.54286

PM7_Electronic_Energy_ev -42894.02077

PM7_Dipole_Debye 1.93794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 462.61

PM7_COSMO_Volue_cubic_ang 574.2

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.066

PM7_Electronigativity_ev 4.066

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 1.907286109829257

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

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(C)C(C)C)C)CC(CC1)O

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

InChI 1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3

InChI_3D 1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

AuxInfo 1/0/N:21,22,23,4,20,19,11,9,25,24,7,6,5,10,13,12,14,8,27,28,1,26,3,2,17,16,15,18,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;;s24;s16s20s24;s21s22;s23s25s27;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;-.5581,6.1632,0;-.0511,7.4835,0;1.6758,6.063,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.3555,6.5699,0;.7622,5.6563,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.4724,6.5198,0;1.8791,5.6062,0;2.1326,6.2663,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;.8123,6.7732,0;.3054,5.453,0;-1.1874,-4.5838,0;

Duplicates ChEBI33237

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33237.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	DIPPFEXMRDPFBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.6
logP	7.865
PSA	20.23
MR	129.848
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.11831
PM7_Total_Energy_ev	-4356.54286
PM7_Electronic_Energy_ev	-42894.02077
PM7_Dipole_Debye	1.93794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	462.61
PM7_COSMO_Volue_cubic_ang	574.2
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.066
PM7_Electronigativity_ev	4.066
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	1.907286109829257
OPENEYE_Name	(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(C)C(C)C)C)CC(CC1)O
Canonical_SMILES	O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)/C1
InChI	1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3
InChI_3D	1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
AuxInfo	1/0/N:21,22,23,4,20,19,11,9,25,24,7,6,5,10,13,12,14,8,27,28,1,26,3,2,17,16,15,18,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;;s24;s16s20s24;s21s22;s23s25s27;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;-.5581,6.1632,0;-.0511,7.4835,0;1.6758,6.063,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.3555,6.5699,0;.7622,5.6563,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.4724,6.5198,0;1.8791,5.6062,0;2.1326,6.2663,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;.8123,6.7732,0;.3054,5.453,0;-1.1874,-4.5838,0;
Duplicates	ChEBI33237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33237.sdf