CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178540 (94667)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey BYZUAVKYSRYSQA-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 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 4.65

logP 5.3312

PSA 69.92

MR 133.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.87782

PM7_Total_Energy_ev -5241.88186

PM7_Electronic_Energy_ev -51468.68792

PM7_Dipole_Debye 3.82269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 485.87

PM7_COSMO_Volue_cubic_ang 612.43

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 1.9677378674755017

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

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

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

InChI_3D 1S/C28H46O4/c1-6-28(31,7-2)18-32-17-19(3)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-15-23(29)16-26(30)20(22)4/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,22,4,19,23,24,9,8,6,5,11,10,12,7,13,25,26,27,1,3,2,17,16,15,14,18,28,30,29,31,32/E:(1,2)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;s20;s21;;;s16s22s25;s23s24s26;s14;s17;s28;s25s26;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;-1.4716,5.7566,0;-.4578,8.3971,0;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;1.1688,4.7427,0;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;-1.2683,5.2998,0;-1.675,6.2134,0;-1.9284,5.5533,0;-.9146,8.1937,0;-.001,8.6004,0;-.6611,8.8538,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.7614,6.62,0;-.3547,5.7064,0;.4057,7.6868,0;-.5079,7.2801,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;

Duplicates ChEBI178540

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178540.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	BYZUAVKYSRYSQA-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	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	4.65
logP	5.3312
PSA	69.92
MR	133.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.87782
PM7_Total_Energy_ev	-5241.88186
PM7_Electronic_Energy_ev	-51468.68792
PM7_Dipole_Debye	3.82269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	485.87
PM7_COSMO_Volue_cubic_ang	612.43
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	1.9677378674755017
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-(2-ethyl-2-hydroxy-butoxy)-1-methyl-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)COCC(CC)(CC)O)C)CC(CC1O)O
Canonical_SMILES	CCC(COC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
InChI	1/C28H46O4/c1-6-28(31,7-2)18-32-17-19(3)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-15-23(29)16-26(30)20(22)4/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3
InChI_3D	1S/C28H46O4/c1-6-28(31,7-2)18-32-17-19(3)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-15-23(29)16-26(30)20(22)4/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,22,4,19,23,24,9,8,6,5,11,10,12,7,13,25,26,27,1,3,2,17,16,15,14,18,28,30,29,31,32/E:(1,2)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;s20;s21;;;s16s22s25;s23s24s26;s14;s17;s28;s25s26;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;-1.4716,5.7566,0;-.4578,8.3971,0;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;1.1688,4.7427,0;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;-1.2683,5.2998,0;-1.675,6.2134,0;-1.9284,5.5533,0;-.9146,8.1937,0;-.001,8.6004,0;-.6611,8.8538,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.7614,6.62,0;-.3547,5.7064,0;.4057,7.6868,0;-.5079,7.2801,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;
Duplicates	ChEBI178540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178540.sdf