CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47812 (13826)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey BWFQMABKLLTETH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.8837

PSA 77.76

MR 127.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.86335

PM7_Total_Energy_ev -5065.27813

PM7_Electronic_Energy_ev -48317.87459

PM7_Dipole_Debye 2.31433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 461.69

PM7_COSMO_Volue_cubic_ang 580.06

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.1195

PM7_Electronigativity_ev 4.1195

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 1.978579952197738

OPENEYE_Name (6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(=O)C(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](CCC(=O)C(O)(C)C)C)C)/C1

InChI 1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3

InChI_3D 1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1

AuxInfo 1/0/N:21,4,22,23,20,10,9,25,6,5,12,11,24,13,8,14,26,1,3,2,18,17,16,15,7,27,19,30,29,28,31/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s2;s3;s9;;s11;s10;;s1s14;s3s11;s12;s8s14;s13s16s17;s19;;;;s7;s24;s17s21s25;s7s22s23;d7;s15;s18;s27;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;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;.2553,4.3361,0;.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;-1.1416,4.115,0;-1.3627,5.5118,0;1.1688,4.7427,0;1.5755,3.8291,0;1.9822,2.9156,0;-.5537,4.9239,0;.1506,3.3416,0;3.203,-6.1435,0;-.8656,-4.2011,0;.0342,5.7329,0;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;-.7371,3.821,0;-1.546,4.4089,0;-1.4355,3.7105,0;-1.6566,5.1073,0;-1.0687,5.9163,0;-1.7672,5.8057,0;1.6256,4.9461,0;.9655,5.1995,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.1692,6.1897,0;

Duplicates ChEBI47812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47812.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	BWFQMABKLLTETH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.8837
PSA	77.76
MR	127.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.86335
PM7_Total_Energy_ev	-5065.27813
PM7_Electronic_Energy_ev	-48317.87459
PM7_Dipole_Debye	2.31433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	461.69
PM7_COSMO_Volue_cubic_ang	580.06
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.1195
PM7_Electronigativity_ev	4.1195
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	1.978579952197738
OPENEYE_Name	(6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(=O)C(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](CCC(=O)C(O)(C)C)C)C)/C1
InChI	1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3
InChI_3D	1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1
AuxInfo	1/0/N:21,4,22,23,20,10,9,25,6,5,12,11,24,13,8,14,26,1,3,2,18,17,16,15,7,27,19,30,29,28,31/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s2;s3;s9;;s11;s10;;s1s14;s3s11;s12;s8s14;s13s16s17;s19;;;;s7;s24;s17s21s25;s7s22s23;d7;s15;s18;s27;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;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;.2553,4.3361,0;.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;-1.1416,4.115,0;-1.3627,5.5118,0;1.1688,4.7427,0;1.5755,3.8291,0;1.9822,2.9156,0;-.5537,4.9239,0;.1506,3.3416,0;3.203,-6.1435,0;-.8656,-4.2011,0;.0342,5.7329,0;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;-.7371,3.821,0;-1.546,4.4089,0;-1.4355,3.7105,0;-1.6566,5.1073,0;-1.0687,5.9163,0;-1.7672,5.8057,0;1.6256,4.9461,0;.9655,5.1995,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.1692,6.1897,0;
Duplicates	ChEBI47812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47812.sdf