CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178545 (94670)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey AXZXYLZESSVCIQ-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 4.43

logP 5.3312

PSA 69.92

MR 133.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.48899

PM7_Total_Energy_ev -5242.00667

PM7_Electronic_Energy_ev -50726.31448

PM7_Dipole_Debye 1.10243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 496.28

PM7_COSMO_Volue_cubic_ang 613.14

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.1095

PM7_Electronigativity_ev 4.1095

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 1.9708239292799627

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-(4-hydroxy-4-methyl-pentoxy)-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)COCCCC(C)(C)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](COCCCC(O)(C)C)C)C)/C1

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

InChI_3D 1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23-,24-,25+,26+,28-/m1/s1

AuxInfo 1/0/N:20,4,21,22,19,9,23,8,6,5,11,10,24,12,25,7,13,26,27,1,3,2,17,16,15,14,28,18,30,29,31,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;;s16s20s26;s21s22s24;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;2.8957,3.3222,0;-1.065,4.843,0;-2.3852,5.3499,0;.3555,6.5699,0;-.558,6.1632,0;.7622,5.6563,0;1.5755,3.8291,0;1.9822,2.9156,0;-1.4716,5.7566,0;3.203,-6.1435,0;-.8656,-4.2011,0;-1.8783,6.6702,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.6082,5.0463,0;-1.5218,4.6397,0;-.8616,4.3862,0;-2.1819,4.8931,0;-2.5885,5.8067,0;-2.842,5.1466,0;.8123,6.7732,0;.1522,7.0267,0;-.3547,5.7064,0;-.7614,6.62,0;1.219,5.8596,0;.3054,5.453,0;1.1187,3.6258,0;2.0323,4.0325,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-2.3755,6.7225,0;

Duplicates ChEBI178545;ChEBI178546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178545.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	AXZXYLZESSVCIQ-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	4.43
logP	5.3312
PSA	69.92
MR	133.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.48899
PM7_Total_Energy_ev	-5242.00667
PM7_Electronic_Energy_ev	-50726.31448
PM7_Dipole_Debye	1.10243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	496.28
PM7_COSMO_Volue_cubic_ang	613.14
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.1095
PM7_Electronigativity_ev	4.1095
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	1.9708239292799627
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-(4-hydroxy-4-methyl-pentoxy)-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)COCCCC(C)(C)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](COCCCC(O)(C)C)C)C)/C1
InChI	1/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3
InChI_3D	1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23-,24-,25+,26+,28-/m1/s1
AuxInfo	1/0/N:20,4,21,22,19,9,23,8,6,5,11,10,24,12,25,7,13,26,27,1,3,2,17,16,15,14,28,18,30,29,31,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;;s16s20s26;s21s22s24;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;2.8957,3.3222,0;-1.065,4.843,0;-2.3852,5.3499,0;.3555,6.5699,0;-.558,6.1632,0;.7622,5.6563,0;1.5755,3.8291,0;1.9822,2.9156,0;-1.4716,5.7566,0;3.203,-6.1435,0;-.8656,-4.2011,0;-1.8783,6.6702,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.6082,5.0463,0;-1.5218,4.6397,0;-.8616,4.3862,0;-2.1819,4.8931,0;-2.5885,5.8067,0;-2.842,5.1466,0;.8123,6.7732,0;.1522,7.0267,0;-.3547,5.7064,0;-.7614,6.62,0;1.219,5.8596,0;.3054,5.453,0;1.1187,3.6258,0;2.0323,4.0325,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-2.3755,6.7225,0;
Duplicates	ChEBI178545;ChEBI178546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178545.sdf