CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32002 (9969)

Formula C₂₃H₄₀O₅

MW 396.57

InChIKey SLDLSMFNGFIPNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.7228

PSA 75.99

MR 112.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.86

PM7_Total_Energy_ev -4842.4002

PM7_Electronic_Energy_ev -42629.84376

PM7_Dipole_Debye 2.82084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev 0.872

PM7_COSMO_Area_square_ang 475.28

PM7_COSMO_Volue_cubic_ang 545.58

PM7_Electron_Affinity_ev -0.872

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 10.68

PM7_Global_Hardness_ev 5.34

PM7_Global_Softness_ev 0.18726591760299627

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.335

PM7_Electrophilicity_ev 1.8691970037453183

OPENEYE_Name methyl 2-[2-[(2~{R},3~{a}~{S},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S},5~{S})-3-hydroxy-5-methyl-non-1-enyl]-1,2,3,3~{a},4,5,6,6~{a}-octahydropentalen-2-yl]ethoxy]acetate

SMILES C(=CC(CC(C)CCCC)O)C1C2CC(CC2CC1O)CCOCC(=O)OC

Canonical_SMILES CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C[C@@H](C2)CCOCC(=O)OC)O)C

InChI 1/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3

InChI_3D 1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3/b8-7+/t16-,17+,18-,19+,20+,21-,22+/m0/s1

AuxInfo 1/0/N:12,13,14,17,18,19,2,1,16,21,20,4,5,6,15,23,10,8,22,7,9,11,3,26,25,24,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s4s6;s5s7s8;s4s5;s6s7;;;;s3;s10;s12;s17;s18;;s16;s2s20;s13s19s20;d3;s11;s22;s3s14;s15s21;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;/rC:-3.9945,1.7141,0;-3.9843,2.714,0;4.2923,3.826,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-1.5501,-.4949,0;-1.54,.5051,0;;-3.084,.0206,0;-10.0106,6.2755,0;-6.0582,5.1012,0;5.9883,4.1776,0;3.5459,3.1606,0;1.3064,1.1644,0;-9.1497,5.7667,0;-8.2888,5.2579,0;-7.4279,4.7491,0;-5.7061,3.7316,0;2.0529,1.8298,0;-4.8452,3.2228,0;-6.567,4.2403,0;4.0894,4.8052,0;-4.3962,-1.1373,0;-4.3364,4.0837,0;5.2418,3.5122,0;2.7994,2.4952,0;-4.43,1.4685,0;-3.5488,2.9596,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.2799,1.2784,0;-1.9516,-.1969,0;-1.1367,.2095,0;.3699,-.3364,0;-3.4522,.3589,0;-9.7562,6.7059,0;-10.265,5.845,0;-10.441,6.5298,0;-5.6278,4.8469,0;-6.4887,5.3556,0;-5.8038,5.5317,0;6.321,3.8043,0;5.6556,4.5508,0;6.3616,4.5103,0;3.8785,2.7874,0;3.2132,3.5339,0;.9737,1.5377,0;1.6391,.7912,0;-9.4041,5.3362,0;-8.8953,6.1971,0;-8.5432,4.8274,0;-8.0344,5.6883,0;-7.6823,4.3187,0;-7.1735,5.1796,0;-5.4517,4.162,0;-5.9605,3.3011,0;1.7202,2.2031,0;2.3856,1.4566,0;-5.0996,2.7923,0;-6.8214,3.8099,0;-4.8701,-.978,0;-3.8365,4.0786,0;

Duplicates ChEBI32002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32002.sdf

Formula	C₂₃H₄₀O₅
MW	396.57
InChIKey	SLDLSMFNGFIPNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.7228
PSA	75.99
MR	112.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.86
PM7_Total_Energy_ev	-4842.4002
PM7_Electronic_Energy_ev	-42629.84376
PM7_Dipole_Debye	2.82084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	0.872
PM7_COSMO_Area_square_ang	475.28
PM7_COSMO_Volue_cubic_ang	545.58
PM7_Electron_Affinity_ev	-0.872
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	10.68
PM7_Global_Hardness_ev	5.34
PM7_Global_Softness_ev	0.18726591760299627
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.335
PM7_Electrophilicity_ev	1.8691970037453183
OPENEYE_Name	methyl 2-[2-[(2~{R},3~{a}~{S},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S},5~{S})-3-hydroxy-5-methyl-non-1-enyl]-1,2,3,3~{a},4,5,6,6~{a}-octahydropentalen-2-yl]ethoxy]acetate
SMILES	C(=CC(CC(C)CCCC)O)C1C2CC(CC2CC1O)CCOCC(=O)OC
Canonical_SMILES	CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C[C@@H](C2)CCOCC(=O)OC)O)C
InChI	1/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3
InChI_3D	1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3/b8-7+/t16-,17+,18-,19+,20+,21-,22+/m0/s1
AuxInfo	1/0/N:12,13,14,17,18,19,2,1,16,21,20,4,5,6,15,23,10,8,22,7,9,11,3,26,25,24,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s4s6;s5s7s8;s4s5;s6s7;;;;s3;s10;s12;s17;s18;;s16;s2s20;s13s19s20;d3;s11;s22;s3s14;s15s21;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;/rC:-3.9945,1.7141,0;-3.9843,2.714,0;4.2923,3.826,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-1.5501,-.4949,0;-1.54,.5051,0;;-3.084,.0206,0;-10.0106,6.2755,0;-6.0582,5.1012,0;5.9883,4.1776,0;3.5459,3.1606,0;1.3064,1.1644,0;-9.1497,5.7667,0;-8.2888,5.2579,0;-7.4279,4.7491,0;-5.7061,3.7316,0;2.0529,1.8298,0;-4.8452,3.2228,0;-6.567,4.2403,0;4.0894,4.8052,0;-4.3962,-1.1373,0;-4.3364,4.0837,0;5.2418,3.5122,0;2.7994,2.4952,0;-4.43,1.4685,0;-3.5488,2.9596,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.2799,1.2784,0;-1.9516,-.1969,0;-1.1367,.2095,0;.3699,-.3364,0;-3.4522,.3589,0;-9.7562,6.7059,0;-10.265,5.845,0;-10.441,6.5298,0;-5.6278,4.8469,0;-6.4887,5.3556,0;-5.8038,5.5317,0;6.321,3.8043,0;5.6556,4.5508,0;6.3616,4.5103,0;3.8785,2.7874,0;3.2132,3.5339,0;.9737,1.5377,0;1.6391,.7912,0;-9.4041,5.3362,0;-8.8953,6.1971,0;-8.5432,4.8274,0;-8.0344,5.6883,0;-7.6823,4.3187,0;-7.1735,5.1796,0;-5.4517,4.162,0;-5.9605,3.3011,0;1.7202,2.2031,0;2.3856,1.4566,0;-5.0996,2.7923,0;-6.8214,3.8099,0;-4.8701,-.978,0;-3.8365,4.0786,0;
Duplicates	ChEBI32002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32002.sdf