CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178547 (94671)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey ZGTCTEBBFVUQEB-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 4

Chiral_Centers 6

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 4.45

logP 5.2097

PSA 80.92

MR 133.409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.22548

PM7_Total_Energy_ev -5242.55349

PM7_Electronic_Energy_ev -50864.14425

PM7_Dipole_Debye 3.05787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 492.44

PM7_COSMO_Volue_cubic_ang 609.01

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.0865

PM7_Electronigativity_ev 4.0865

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 1.9488250962772786

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-1,6-dihydroxy-1,6-dimethyl-heptyl]-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)(CCCCC(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@](CCCCC(O)(C)C)(O)C)C)/C1

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

InChI_3D 1S/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-8-15-27(4)23(20)12-13-25(27)28(5,32)16-7-6-14-26(2,3)31/h10-11,22-25,29-32H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,25+,27+,28+/m1/s1

AuxInfo 1/0/N:4,21,22,19,20,24,23,9,8,6,5,10,11,26,12,25,7,13,1,3,2,17,15,14,16,28,18,27,30,29,32,31/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;s24;s16s20s25;s21s22s26;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;s24;s24;s25;s25;s26;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;-.9647,7.0768,0;-.4578,8.3971,0;1.1688,4.7427,0;.7622,5.6563,0;1.5755,3.8291,0;.3555,6.5699,0;1.9822,2.9156,0;-.0511,7.4835,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.0686,2.5089,0;.8625,7.8901,0;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;-.7614,6.62,0;-1.168,7.5336,0;-1.4215,6.8735,0;-.9146,8.1937,0;-.001,8.6004,0;-.6611,8.8538,0;1.6256,4.9461,0;.7121,4.5394,0;.3054,5.453,0;1.219,5.8596,0;2.0323,4.0325,0;1.1187,3.6258,0;-.1013,6.3666,0;.8123,6.7732,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;.6641,2.8028,0;.9148,8.3874,0;

Duplicates ChEBI178547

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178547.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	ZGTCTEBBFVUQEB-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	4
Chiral_Centers	6
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	4.45
logP	5.2097
PSA	80.92
MR	133.409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.22548
PM7_Total_Energy_ev	-5242.55349
PM7_Electronic_Energy_ev	-50864.14425
PM7_Dipole_Debye	3.05787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	492.44
PM7_COSMO_Volue_cubic_ang	609.01
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.0865
PM7_Electronigativity_ev	4.0865
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	1.9488250962772786
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-1,6-dihydroxy-1,6-dimethyl-heptyl]-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)(CCCCC(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@](CCCCC(O)(C)C)(O)C)C)/C1
InChI	1/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-8-15-27(4)23(20)12-13-25(27)28(5,32)16-7-6-14-26(2,3)31/h10-11,22-25,29-32H,1,6-9,12-18H2,2-5H3
InChI_3D	1S/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-8-15-27(4)23(20)12-13-25(27)28(5,32)16-7-6-14-26(2,3)31/h10-11,22-25,29-32H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,25+,27+,28+/m1/s1
AuxInfo	1/0/N:4,21,22,19,20,24,23,9,8,6,5,10,11,26,12,25,7,13,1,3,2,17,15,14,16,28,18,27,30,29,32,31/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;s24;s16s20s25;s21s22s26;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;s24;s24;s25;s25;s26;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;-.9647,7.0768,0;-.4578,8.3971,0;1.1688,4.7427,0;.7622,5.6563,0;1.5755,3.8291,0;.3555,6.5699,0;1.9822,2.9156,0;-.0511,7.4835,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.0686,2.5089,0;.8625,7.8901,0;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;-.7614,6.62,0;-1.168,7.5336,0;-1.4215,6.8735,0;-.9146,8.1937,0;-.001,8.6004,0;-.6611,8.8538,0;1.6256,4.9461,0;.7121,4.5394,0;.3054,5.453,0;1.219,5.8596,0;2.0323,4.0325,0;1.1187,3.6258,0;-.1013,6.3666,0;.8123,6.7732,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;.6641,2.8028,0;.9148,8.3874,0;
Duplicates	ChEBI178547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178547.sdf