CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190375 (104436)

Formula C₂₇H₄₂O₂

MW 398.63

InChIKey OZROZYIBIZOAQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.22

logP 7.1072

PSA 37.3

MR 125.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.72412

PM7_Total_Energy_ev -4475.95367

PM7_Electronic_Energy_ev -42649.55138

PM7_Dipole_Debye 4.60838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 457.41

PM7_COSMO_Volue_cubic_ang 557.46

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.009222090195645

OPENEYE_Name (1~{R},3~{a}~{S},4~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7~{a}-methyl-2,3,3~{a},4,6,7-hexahydro-1~{H}-inden-5-one

SMILES c1cc(cc(c1C)CCC2C(=O)CCC3(C2CCC3C(C)CCCC(C)C)C)O

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2CCc1cc(O)ccc1C)C)C

InChI 1/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3

InChI_3D 1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1

AuxInfo 1/0/N:19,20,16,18,17,23,25,24,1,21,2,22,11,10,8,9,3,27,4,26,5,6,12,14,13,7,15,29,28/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s8;;s10;s7;s10s12;s11;s9s13s14;s4;s15;;;;s5;s12s21;;s23;s23;s14s18s24;s19s20s25;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:-1.8387,-5.0812,0;-2.829,-4.9086,0;-2.5311,-3.1994,0;-1.1997,-4.3119,0;-1.5408,-3.3719,0;-3.1802,-3.9668,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;.5244,-4.6124,0;2.545,.4179,0;1.5755,3.8291,0;5.2298,5.4558,0;6.5501,4.9488,0;-.8985,-2.6055,0;-.2561,-1.8391,0;3.8093,3.7289,0;2.8957,3.3222,0;4.7229,4.1355,0;1.9822,2.9156,0;5.6365,4.5422,0;-.8653,-.5012,0;-4.1654,-3.7951,0;-1.6661,-5.5504,0;-3.1485,-5.2932,0;-2.7017,-2.7293,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.1887,-.8815,0;1.3035,.2496,0;3.1268,1.5668,0;.6102,-4.1198,0;.4385,-5.1049,0;1.0169,-4.6982,0;2.8389,.8224,0;2.9494,.124,0;2.251,.0135,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.773,5.2524,0;5.6866,5.6591,0;5.0265,5.9126,0;6.3467,5.4056,0;6.7534,4.4921,0;7.0069,5.1522,0;-1.2817,-2.2843,0;-.5153,-2.9267,0;.1271,-2.1603,0;-.6393,-1.5179,0;4.0126,3.2721,0;3.606,4.1857,0;3.0991,2.8654,0;2.6924,3.779,0;4.5196,4.5923,0;4.9262,3.6787,0;1.5254,2.7122,0;5.8398,4.0854,0;-4.486,-4.1788,0;

Duplicates ChEBI190375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190375.sdf

Formula	C₂₇H₄₂O₂
MW	398.63
InChIKey	OZROZYIBIZOAQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.22
logP	7.1072
PSA	37.3
MR	125.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.72412
PM7_Total_Energy_ev	-4475.95367
PM7_Electronic_Energy_ev	-42649.55138
PM7_Dipole_Debye	4.60838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	457.41
PM7_COSMO_Volue_cubic_ang	557.46
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.009222090195645
OPENEYE_Name	(1~{R},3~{a}~{S},4~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7~{a}-methyl-2,3,3~{a},4,6,7-hexahydro-1~{H}-inden-5-one
SMILES	c1cc(cc(c1C)CCC2C(=O)CCC3(C2CCC3C(C)CCCC(C)C)C)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2CCc1cc(O)ccc1C)C)C
InChI	1/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3
InChI_3D	1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1
AuxInfo	1/0/N:19,20,16,18,17,23,25,24,1,21,2,22,11,10,8,9,3,27,4,26,5,6,12,14,13,7,15,29,28/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s8;;s10;s7;s10s12;s11;s9s13s14;s4;s15;;;;s5;s12s21;;s23;s23;s14s18s24;s19s20s25;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:-1.8387,-5.0812,0;-2.829,-4.9086,0;-2.5311,-3.1994,0;-1.1997,-4.3119,0;-1.5408,-3.3719,0;-3.1802,-3.9668,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;.5244,-4.6124,0;2.545,.4179,0;1.5755,3.8291,0;5.2298,5.4558,0;6.5501,4.9488,0;-.8985,-2.6055,0;-.2561,-1.8391,0;3.8093,3.7289,0;2.8957,3.3222,0;4.7229,4.1355,0;1.9822,2.9156,0;5.6365,4.5422,0;-.8653,-.5012,0;-4.1654,-3.7951,0;-1.6661,-5.5504,0;-3.1485,-5.2932,0;-2.7017,-2.7293,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.1887,-.8815,0;1.3035,.2496,0;3.1268,1.5668,0;.6102,-4.1198,0;.4385,-5.1049,0;1.0169,-4.6982,0;2.8389,.8224,0;2.9494,.124,0;2.251,.0135,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.773,5.2524,0;5.6866,5.6591,0;5.0265,5.9126,0;6.3467,5.4056,0;6.7534,4.4921,0;7.0069,5.1522,0;-1.2817,-2.2843,0;-.5153,-2.9267,0;.1271,-2.1603,0;-.6393,-1.5179,0;4.0126,3.2721,0;3.606,4.1857,0;3.0991,2.8654,0;2.6924,3.779,0;4.5196,4.5923,0;4.9262,3.6787,0;1.5254,2.7122,0;5.8398,4.0854,0;-4.486,-4.1788,0;
Duplicates	ChEBI190375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190375.sdf