CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190312_s0 (104393)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey SMTGOURXPBLNQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.975

PSA 49.69

MR 128.018

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.48674

PM7_Total_Energy_ev -4741.47749

PM7_Electronic_Energy_ev -41181.82663

PM7_Dipole_Debye 3.22873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 494.59

PM7_COSMO_Volue_cubic_ang 567.89

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 2.485279012760242

OPENEYE_Name (2~{S},6~{R},7~{a}~{R})-2-[(1~{Z},3~{E},5~{E},7~{Z},9~{E})-13-hydroxy-1,5,10-trimethyl-trideca-1,3,5,7,9-pentaenyl]-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol

SMILES C1=C2C(CC(CC2(OC1C(=CC=CC(=CC=CC=C(C)CCCO)C)C)C)O)(C)C

Canonical_SMILES OCCC/C(=C/C=CC=C(C=CC=C(/[C@@H]1C=C2[C@@](O1)(C)C[C@@H](CC2(C)C)O)C)/C)/C

InChI 1/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3

InChI_3D 1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15-/t23-,24+,27-/m1/s1

AuxInfo 1/0/N:19,21,20,22,23,24,3,4,5,26,7,9,6,25,8,27,1,13,14,10,12,11,16,15,2,17,18,30,29,28/E:(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;s3;s5;s4;s6w7;w8;w9;;;s1s11;s13s14;s2s13;s2s14;s10;s11;s12;s17;s17;s18;s12;s25;s26;s15s18;s16;s27;s1;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:2.6938,-.3125,0;1.736,-.0012,0;6.7933,4.8264,0;6.5853,5.8045,0;5.7231,1.5317,0;5.5151,2.5099,0;6.0502,4.1572,0;4.98,.8626,0;7.3284,6.4737,0;6.2582,3.1791,0;4.0289,1.1715,0;7.1204,7.4518,0;;.868,1.5138,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;7.2092,2.8701,0;3.8209,2.1496,0;7.8635,8.121,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;6.1693,7.7608,0;5.2182,8.0697,0;4.2671,8.3787,0;2.6938,1.3169,0;-1.7228,.6985,0;3.316,8.6876,0;2.8483,-.788,0;7.2688,4.6719,0;6.1097,5.959,0;6.1986,1.3773,0;5.0395,2.6643,0;5.5746,4.3117,0;5.084,.3735,0;7.8039,6.3192,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;-.1729,1.475,0;7.0548,2.3946,0;7.3637,3.3457,0;7.6848,2.7157,0;3.3318,2.0456,0;4.31,2.2536,0;3.7169,2.6387,0;8.1981,7.7495,0;7.5289,8.4926,0;8.235,8.4556,0;1.6071,-2.161,0;2.3742,-1.5195,0;2.3114,-2.2238,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;6.3238,8.2363,0;6.0148,7.2852,0;5.3727,8.5453,0;5.0637,7.5942,0;4.4216,8.8542,0;4.1127,7.9031,0;-2.045,1.0809,0;3.212,9.1767,0;

Duplicates ChEBI190312_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190312_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190312_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190312_s0.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	SMTGOURXPBLNQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.975
PSA	49.69
MR	128.018
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.48674
PM7_Total_Energy_ev	-4741.47749
PM7_Electronic_Energy_ev	-41181.82663
PM7_Dipole_Debye	3.22873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	494.59
PM7_COSMO_Volue_cubic_ang	567.89
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	2.485279012760242
OPENEYE_Name	(2~{S},6~{R},7~{a}~{R})-2-[(1~{Z},3~{E},5~{E},7~{Z},9~{E})-13-hydroxy-1,5,10-trimethyl-trideca-1,3,5,7,9-pentaenyl]-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
SMILES	C1=C2C(CC(CC2(OC1C(=CC=CC(=CC=CC=C(C)CCCO)C)C)C)O)(C)C
Canonical_SMILES	OCCC/C(=C/C=CC=C(C=CC=C(/[C@@H]1C=C2[C@@](O1)(C)C[C@@H](CC2(C)C)O)C)/C)/C
InChI	1/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3
InChI_3D	1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15-/t23-,24+,27-/m1/s1
AuxInfo	1/0/N:19,21,20,22,23,24,3,4,5,26,7,9,6,25,8,27,1,13,14,10,12,11,16,15,2,17,18,30,29,28/E:(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;s3;s5;s4;s6w7;w8;w9;;;s1s11;s13s14;s2s13;s2s14;s10;s11;s12;s17;s17;s18;s12;s25;s26;s15s18;s16;s27;s1;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:2.6938,-.3125,0;1.736,-.0012,0;6.7933,4.8264,0;6.5853,5.8045,0;5.7231,1.5317,0;5.5151,2.5099,0;6.0502,4.1572,0;4.98,.8626,0;7.3284,6.4737,0;6.2582,3.1791,0;4.0289,1.1715,0;7.1204,7.4518,0;;.868,1.5138,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;7.2092,2.8701,0;3.8209,2.1496,0;7.8635,8.121,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;6.1693,7.7608,0;5.2182,8.0697,0;4.2671,8.3787,0;2.6938,1.3169,0;-1.7228,.6985,0;3.316,8.6876,0;2.8483,-.788,0;7.2688,4.6719,0;6.1097,5.959,0;6.1986,1.3773,0;5.0395,2.6643,0;5.5746,4.3117,0;5.084,.3735,0;7.8039,6.3192,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;-.1729,1.475,0;7.0548,2.3946,0;7.3637,3.3457,0;7.6848,2.7157,0;3.3318,2.0456,0;4.31,2.2536,0;3.7169,2.6387,0;8.1981,7.7495,0;7.5289,8.4926,0;8.235,8.4556,0;1.6071,-2.161,0;2.3742,-1.5195,0;2.3114,-2.2238,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;6.3238,8.2363,0;6.0148,7.2852,0;5.3727,8.5453,0;5.0637,7.5942,0;4.4216,8.8542,0;4.1127,7.9031,0;-2.045,1.0809,0;3.212,9.1767,0;
Duplicates	ChEBI190312_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190312_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190312_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190312_s0.sdf