CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195230 (108396)

Formula C₂₃H₃₂O₆

MW 404.5

InChIKey NTQGYDCZGXFSTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.5874

PSA 78.9

MR 111.483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.0229

PM7_Total_Energy_ev -5029.63139

PM7_Electronic_Energy_ev -45209.29236

PM7_Dipole_Debye 1.0954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 404.46

PM7_COSMO_Volue_cubic_ang 512.03

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.0735723949679565

OPENEYE_Name ~{O}1-(4-formyl-2-methoxy-phenyl) ~{O}5-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] pentanedioate

SMILES c1cc(c(cc1C=O)OC)OC(=O)CCCC(=O)OC2CC(CCC2C(C)C)C

Canonical_SMILES COc1cc(C=O)ccc1OC(=O)CCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI 1/C23H32O6/c1-15(2)18-10-8-16(3)12-20(18)29-23(26)7-5-6-22(25)28-19-11-9-17(14-24)13-21(19)27-4/h9,11,13-16,18,20H,5-8,10,12H2,1-4H3

InChI_3D 1S/C23H32O6/c1-15(2)18-10-8-16(3)12-20(18)29-23(26)7-5-6-22(25)28-19-11-9-17(14-24)13-21(19)27-4/h9,11,13-16,18,20H,5-8,10,12H2,1-4H3/t16-,18+,20-/m1/s1

AuxInfo 1/0/N:17,18,16,19,22,20,21,10,1,11,2,12,3,7,23,13,4,14,5,15,6,8,9,24,25,26,28,27,29/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s10;;s10s12;s11;s12s14;s13;;;;s8;s9;s20s21;s14s17s18;d7;d8;d9;s5s8;s6s19;s9s15;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.7379,3.0001,0;-5.2079,4.9899,0;-9.5687,4.999,0;-8.9244,4.2343,0;-8.245,6.1208,0;-9.234,5.9414,0;-7.9353,4.4137,0;-7.5906,5.3579,0;-9.2443,7.6914,0;-6.9302,2.6666,0;-7.9272,1.6637,0;.866,3.5104,0;-2.6054,3.4976,0;-4.3404,4.4925,0;-3.4729,3.995,0;-7.9301,2.6637,0;1.7313,-1.0038,0;-.8734,3.5027,0;-5.2109,5.9899,0;-1.735,2.0001,0;0,3.0104,0;-6.0725,4.4874,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-10.0032,5.2465,0;-9.8886,4.6148,0;-9.3566,3.983,0;-8.7515,3.7651,0;-7.8142,6.3747,0;-8.4192,6.5895,0;-9.727,6.0249,0;-7.4428,4.3274,0;-7.2719,5.7431,0;-8.7444,7.6943,0;-9.7443,7.6884,0;-9.2473,8.1914,0;-6.9287,2.1667,0;-6.9316,3.1666,0;-6.4302,2.6681,0;-7.4272,1.6652,0;-8.4272,1.6622,0;-7.9257,1.1637,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-8.4301,2.6622,0;

Duplicates ChEBI195230

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195230.sdf

Formula	C₂₃H₃₂O₆
MW	404.5
InChIKey	NTQGYDCZGXFSTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.5874
PSA	78.9
MR	111.483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.0229
PM7_Total_Energy_ev	-5029.63139
PM7_Electronic_Energy_ev	-45209.29236
PM7_Dipole_Debye	1.0954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	404.46
PM7_COSMO_Volue_cubic_ang	512.03
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.0735723949679565
OPENEYE_Name	~{O}1-(4-formyl-2-methoxy-phenyl) ~{O}5-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] pentanedioate
SMILES	c1cc(c(cc1C=O)OC)OC(=O)CCCC(=O)OC2CC(CCC2C(C)C)C
Canonical_SMILES	COc1cc(C=O)ccc1OC(=O)CCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI	1/C23H32O6/c1-15(2)18-10-8-16(3)12-20(18)29-23(26)7-5-6-22(25)28-19-11-9-17(14-24)13-21(19)27-4/h9,11,13-16,18,20H,5-8,10,12H2,1-4H3
InChI_3D	1S/C23H32O6/c1-15(2)18-10-8-16(3)12-20(18)29-23(26)7-5-6-22(25)28-19-11-9-17(14-24)13-21(19)27-4/h9,11,13-16,18,20H,5-8,10,12H2,1-4H3/t16-,18+,20-/m1/s1
AuxInfo	1/0/N:17,18,16,19,22,20,21,10,1,11,2,12,3,7,23,13,4,14,5,15,6,8,9,24,25,26,28,27,29/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s10;;s10s12;s11;s12s14;s13;;;;s8;s9;s20s21;s14s17s18;d7;d8;d9;s5s8;s6s19;s9s15;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.7379,3.0001,0;-5.2079,4.9899,0;-9.5687,4.999,0;-8.9244,4.2343,0;-8.245,6.1208,0;-9.234,5.9414,0;-7.9353,4.4137,0;-7.5906,5.3579,0;-9.2443,7.6914,0;-6.9302,2.6666,0;-7.9272,1.6637,0;.866,3.5104,0;-2.6054,3.4976,0;-4.3404,4.4925,0;-3.4729,3.995,0;-7.9301,2.6637,0;1.7313,-1.0038,0;-.8734,3.5027,0;-5.2109,5.9899,0;-1.735,2.0001,0;0,3.0104,0;-6.0725,4.4874,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-10.0032,5.2465,0;-9.8886,4.6148,0;-9.3566,3.983,0;-8.7515,3.7651,0;-7.8142,6.3747,0;-8.4192,6.5895,0;-9.727,6.0249,0;-7.4428,4.3274,0;-7.2719,5.7431,0;-8.7444,7.6943,0;-9.7443,7.6884,0;-9.2473,8.1914,0;-6.9287,2.1667,0;-6.9316,3.1666,0;-6.4302,2.6681,0;-7.4272,1.6652,0;-8.4272,1.6622,0;-7.9257,1.1637,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-8.4301,2.6622,0;
Duplicates	ChEBI195230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195230.sdf