CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178539 (94666)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey HGAXPRRONVFXKS-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 5

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 -201.68976

PM7_Total_Energy_ev -5241.98572

PM7_Electronic_Energy_ev -52716.77012

PM7_Dipole_Debye 1.29186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 486.03

PM7_COSMO_Volue_cubic_ang 615.52

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.2005

PM7_Electronigativity_ev 4.2005

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.0576326822157434

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

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

InChI_3D 1S/C28H46O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6-8,11-18H2,1-2,4-5H3/b21-9+,22-10-/t23-,24-,25+,26+,28+/m1/s1

AuxInfo 1/0/N:19,20,4,21,22,9,24,8,6,5,11,10,25,12,26,7,13,23,27,1,3,2,17,16,15,14,28,18,30,29,31,32/E:(1,2)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;;;;;s18;;s24;s24;s16s19s20;s21s22s25;s14;s17;s28;s23s26;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;2.8957,3.3222,0;1.5755,3.8291,0;-4.595,3.5517,0;-4.953,4.9198,0;.2256,1.8896,0;-2.3637,3.4047,0;-3.2268,3.9097,0;-1.5006,2.8997,0;1.9822,2.9156,0;-4.0899,4.4148,0;3.203,-6.1435,0;-.8656,-4.2011,0;-3.5849,5.2779,0;-.6375,2.3946,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;-4.1634,3.2992,0;-5.0265,3.8042,0;-4.8475,3.1201,0;-5.2055,4.4883,0;-4.7005,5.3514,0;-5.3846,5.1723,0;-.0269,1.4581,0;.4781,2.3212,0;-2.1112,3.8363,0;-2.6162,2.9732,0;-3.4793,3.4782,0;-2.9743,4.3413,0;-1.2481,3.3312,0;-1.7531,2.4681,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-3.8324,5.7123,0;

Duplicates ChEBI178539

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178539.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	HGAXPRRONVFXKS-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	5
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	-201.68976
PM7_Total_Energy_ev	-5241.98572
PM7_Electronic_Energy_ev	-52716.77012
PM7_Dipole_Debye	1.29186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	486.03
PM7_COSMO_Volue_cubic_ang	615.52
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.2005
PM7_Electronigativity_ev	4.2005
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.0576326822157434
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-7~{a}-[(4-hydroxy-4-methyl-pentoxy)methyl]-1-isopropyl-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)C)COCCCC(C)(C)O)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]3C(C)C)COCCCC(O)(C)C)/C1
InChI	1/C28H46O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6-8,11-18H2,1-2,4-5H3
InChI_3D	1S/C28H46O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6-8,11-18H2,1-2,4-5H3/b21-9+,22-10-/t23-,24-,25+,26+,28+/m1/s1
AuxInfo	1/0/N:19,20,4,21,22,9,24,8,6,5,11,10,25,12,26,7,13,23,27,1,3,2,17,16,15,14,28,18,30,29,31,32/E:(1,2)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;;;;;s18;;s24;s24;s16s19s20;s21s22s25;s14;s17;s28;s23s26;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;2.8957,3.3222,0;1.5755,3.8291,0;-4.595,3.5517,0;-4.953,4.9198,0;.2256,1.8896,0;-2.3637,3.4047,0;-3.2268,3.9097,0;-1.5006,2.8997,0;1.9822,2.9156,0;-4.0899,4.4148,0;3.203,-6.1435,0;-.8656,-4.2011,0;-3.5849,5.2779,0;-.6375,2.3946,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;-4.1634,3.2992,0;-5.0265,3.8042,0;-4.8475,3.1201,0;-5.2055,4.4883,0;-4.7005,5.3514,0;-5.3846,5.1723,0;-.0269,1.4581,0;.4781,2.3212,0;-2.1112,3.8363,0;-2.6162,2.9732,0;-3.4793,3.4782,0;-2.9743,4.3413,0;-1.2481,3.3312,0;-1.7531,2.4681,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-3.8324,5.7123,0;
Duplicates	ChEBI178539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178539.sdf