CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47805 (13825)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey DDZHNKIBJQESJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.9129

PSA 57.53

MR 126.441

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.17033

PM7_Total_Energy_ev -4770.10559

PM7_Electronic_Energy_ev -45595.8655

PM7_Dipole_Debye 4.82529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.276

PM7_COSMO_Area_square_ang 449.68

PM7_COSMO_Volue_cubic_ang 568.57

PM7_Electron_Affinity_ev -0.276

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.0585

PM7_Electronigativity_ev 4.0585

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 1.9000371726842773

OPENEYE_Name (6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-hydroxy-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(CC1)O

Canonical_SMILES O[C@H]1CCC(=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/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3

InChI_3D 1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1

AuxInfo 1/0/N:4,21,22,23,20,12,10,8,25,6,5,11,14,13,24,15,9,1,26,3,2,18,17,16,7,27,19,29,28,30/E:(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s1;s2;s3;s8;s10;;s13;s12;s3s13;s14;s9s11;s15s16s17;s19;;;;s7;s24;s17s21s25;s7s22s23;d7;s18;s27;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;-.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;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;-1.1874,-4.5838,0;-.1692,6.1897,0;

Duplicates ChEBI47805

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47805.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	DDZHNKIBJQESJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.9129
PSA	57.53
MR	126.441
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.17033
PM7_Total_Energy_ev	-4770.10559
PM7_Electronic_Energy_ev	-45595.8655
PM7_Dipole_Debye	4.82529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.276
PM7_COSMO_Area_square_ang	449.68
PM7_COSMO_Volue_cubic_ang	568.57
PM7_Electron_Affinity_ev	-0.276
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.0585
PM7_Electronigativity_ev	4.0585
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	1.9000371726842773
OPENEYE_Name	(6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-hydroxy-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(CC1)O
Canonical_SMILES	O[C@H]1CCC(=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/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3
InChI_3D	1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1
AuxInfo	1/0/N:4,21,22,23,20,12,10,8,25,6,5,11,14,13,24,15,9,1,26,3,2,18,17,16,7,27,19,29,28,30/E:(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s1;s2;s3;s8;s10;;s13;s12;s3s13;s14;s9s11;s15s16s17;s19;;;;s7;s24;s17s21s25;s7s22s23;d7;s18;s27;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;-.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;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;-1.1874,-4.5838,0;-.1692,6.1897,0;
Duplicates	ChEBI47805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47805.sdf