CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187216 (101658)

Formula C₂₇H₄₀O₂

MW 396.61

InChIKey MDPPOIXSNMVHOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 8

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 6.32

logP 6.8832

PSA 37.3

MR 124.968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.44933

PM7_Total_Energy_ev -4448.34127

PM7_Electronic_Energy_ev -41471.05003

PM7_Dipole_Debye 4.60383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 453.89

PM7_COSMO_Volue_cubic_ang 552.12

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.008972916206058

OPENEYE_Name (1~{R},3~{a}~{S},4~{S},7~{a}~{R})-1-[(~{E},1~{R})-1,5-dimethylhex-2-enyl]-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=CCC(C)C)C)C)O

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

InChI 1/C27H40O2/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/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3

InChI_3D 1S/C27H40O2/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/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,27-/m1/s1

AuxInfo 1/0/N:21,22,18,20,19,8,24,9,1,23,2,25,13,12,10,11,3,27,4,26,5,6,14,16,15,7,17,29,28/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;w8;s7;s10;;s12;s7;s12s14;s13;s11s15s16;s4;s17;;;;s5;s8;s14s23;s9s16s20;s21s22s24;d7;s6;s1;s2;s3;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;;3.7047,2.7344,0;2.8957,3.3222,0;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;5.9385,2.6341,0;6.4454,3.9543,0;-.8985,-2.6055,0;4.6183,3.141,0;-.2561,-1.8391,0;1.9822,2.9156,0;5.5319,3.5477,0;-.8653,-.5012,0;-4.1654,-3.7951,0;-1.6661,-5.5504,0;-3.1485,-5.2932,0;-2.7017,-2.7293,0;3.6524,2.2371,0;2.948,3.8195,0;-.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;5.4817,2.4308,0;6.3953,2.8374,0;6.1418,2.1773,0;6.6488,3.4975,0;6.2421,4.4111,0;6.9022,4.1577,0;-1.2817,-2.2843,0;-.5153,-2.9267,0;4.8216,2.6842,0;4.415,3.5978,0;.1271,-2.1603,0;-.6393,-1.5179,0;1.5254,2.7122,0;5.3285,4.0045,0;-4.486,-4.1788,0;

Duplicates ChEBI187216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187216.sdf

Formula	C₂₇H₄₀O₂
MW	396.61
InChIKey	MDPPOIXSNMVHOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	8
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	6.32
logP	6.8832
PSA	37.3
MR	124.968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.44933
PM7_Total_Energy_ev	-4448.34127
PM7_Electronic_Energy_ev	-41471.05003
PM7_Dipole_Debye	4.60383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	453.89
PM7_COSMO_Volue_cubic_ang	552.12
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.008972916206058
OPENEYE_Name	(1~{R},3~{a}~{S},4~{S},7~{a}~{R})-1-[(~{E},1~{R})-1,5-dimethylhex-2-enyl]-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=CCC(C)C)C)C)O
Canonical_SMILES	CC(C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2CCc1cc(O)ccc1C)C)C
InChI	1/C27H40O2/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/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3
InChI_3D	1S/C27H40O2/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/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,27-/m1/s1
AuxInfo	1/0/N:21,22,18,20,19,8,24,9,1,23,2,25,13,12,10,11,3,27,4,26,5,6,14,16,15,7,17,29,28/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;w8;s7;s10;;s12;s7;s12s14;s13;s11s15s16;s4;s17;;;;s5;s8;s14s23;s9s16s20;s21s22s24;d7;s6;s1;s2;s3;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;;3.7047,2.7344,0;2.8957,3.3222,0;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;5.9385,2.6341,0;6.4454,3.9543,0;-.8985,-2.6055,0;4.6183,3.141,0;-.2561,-1.8391,0;1.9822,2.9156,0;5.5319,3.5477,0;-.8653,-.5012,0;-4.1654,-3.7951,0;-1.6661,-5.5504,0;-3.1485,-5.2932,0;-2.7017,-2.7293,0;3.6524,2.2371,0;2.948,3.8195,0;-.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;5.4817,2.4308,0;6.3953,2.8374,0;6.1418,2.1773,0;6.6488,3.4975,0;6.2421,4.4111,0;6.9022,4.1577,0;-1.2817,-2.2843,0;-.5153,-2.9267,0;4.8216,2.6842,0;4.415,3.5978,0;.1271,-2.1603,0;-.6393,-1.5179,0;1.5254,2.7122,0;5.3285,4.0045,0;-4.486,-4.1788,0;
Duplicates	ChEBI187216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187216.sdf