CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50863_m1 (14563)

Formula C₂₃H₃₃O₅

MW 389.51

InChIKey PAJMKGZZBBTTOY-QQMCBGPENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.5832

PSA 86.99

MR 110.031

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.44752

PM7_Total_Energy_ev -4750.15211

PM7_Electronic_Energy_ev -40732.70016

PM7_Dipole_Debye 24.88788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.869

PM7_LUMO_Energy_ev 2.778

PM7_COSMO_Area_square_ang 427.02

PM7_COSMO_Volue_cubic_ang 498.07

PM7_Electron_Affinity_ev -2.778

PM7_Ionization_Energy_ev 4.869

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -1.0455

PM7_Electronigativity_ev 1.0455

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 0.1429410553158101

OPENEYE_Name 2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-hydroxy-1-[(3~{S})-3-hydroxyoctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]acetate

SMILES c1cc2c(c(c1)OCC(=O)[O-])CC3CC(C(C3C2)CCC(CCCCC)O)O

Canonical_SMILES CCCCC[C@@H](CC[C@H]1[C@H](O)C[C@H]2[C@@H]1Cc1cccc(c1C2)OCC(=O)O)O

InChI 1/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/p-1/fC23H33O5/q-1

InChI_3D 1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1

AuxInfo 1/1/N:15,18,20,21,1,2,22,3,19,17,8,9,10,16,4,12,23,13,11,5,14,6,7,27,26,24,25,28/E:(26,27)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;;s8;s9s10s11;s11;s10s13;;s7;s13;s15;s17;s18;s20;s21;s19s22;s7;d7;s14;s23;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:;.8679,.5078,0;0,-1.0057,0;1.7357,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;-.8648,-3.5029,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;3.4726,-.0003,0;3.4722,-1.0081,0;4.4313,.3108,0;5.0234,-.5047,0;.8752,8.3056,0;.0014,-3.0032,0;3.7201,1.9098,0;1.2816,7.3919,0;3.3137,2.8234,0;1.688,6.4782,0;2.0944,5.5645,0;2.5009,4.6508,0;2.9073,3.7371,0;-1.7307,-3.0027,0;-.8651,-4.5029,0;6.3243,.6659,0;3.821,4.1436,0;.8676,-2.5035,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;2.2787,.8888,0;2.9227,.8897,0;2.9242,-1.8884,0;2.2821,-1.8874,0;4.8636,-1.57,0;4.2272,-1.7766,0;3.0391,-.2495,0;3.8768,-.7144,0;4.8644,.5607,0;5.3949,-.8394,0;1.3321,8.5088,0;.4184,8.1024,0;.672,8.7624,0;.2512,-3.4363,0;-.2485,-2.5701,0;4.1769,2.113,0;3.2632,1.7066,0;.8248,7.1887,0;1.7385,7.5951,0;3.7705,3.0267,0;2.8568,2.6202,0;1.2312,6.275,0;2.1449,6.6814,0;1.6376,5.3613,0;2.5513,5.7677,0;2.044,4.4476,0;2.9577,4.854,0;2.4504,3.5339,0;6.7998,.5112,0;4.2254,3.8495,0;

Duplicates ChEBI50863_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50863_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50863_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50863_m1.sdf

Formula	C₂₃H₃₃O₅
MW	389.51
InChIKey	PAJMKGZZBBTTOY-QQMCBGPENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.5832
PSA	86.99
MR	110.031
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.44752
PM7_Total_Energy_ev	-4750.15211
PM7_Electronic_Energy_ev	-40732.70016
PM7_Dipole_Debye	24.88788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.869
PM7_LUMO_Energy_ev	2.778
PM7_COSMO_Area_square_ang	427.02
PM7_COSMO_Volue_cubic_ang	498.07
PM7_Electron_Affinity_ev	-2.778
PM7_Ionization_Energy_ev	4.869
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-1.0455
PM7_Electronigativity_ev	1.0455
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	0.1429410553158101
OPENEYE_Name	2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-hydroxy-1-[(3~{S})-3-hydroxyoctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILES	c1cc2c(c(c1)OCC(=O)[O-])CC3CC(C(C3C2)CCC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](CC[C@H]1[C@H](O)C[C@H]2[C@@H]1Cc1cccc(c1C2)OCC(=O)O)O
InChI	1/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/p-1/fC23H33O5/q-1
InChI_3D	1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
AuxInfo	1/1/N:15,18,20,21,1,2,22,3,19,17,8,9,10,16,4,12,23,13,11,5,14,6,7,27,26,24,25,28/E:(26,27)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;;s8;s9s10s11;s11;s10s13;;s7;s13;s15;s17;s18;s20;s21;s19s22;s7;d7;s14;s23;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:;.8679,.5078,0;0,-1.0057,0;1.7357,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;-.8648,-3.5029,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;3.4726,-.0003,0;3.4722,-1.0081,0;4.4313,.3108,0;5.0234,-.5047,0;.8752,8.3056,0;.0014,-3.0032,0;3.7201,1.9098,0;1.2816,7.3919,0;3.3137,2.8234,0;1.688,6.4782,0;2.0944,5.5645,0;2.5009,4.6508,0;2.9073,3.7371,0;-1.7307,-3.0027,0;-.8651,-4.5029,0;6.3243,.6659,0;3.821,4.1436,0;.8676,-2.5035,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;2.2787,.8888,0;2.9227,.8897,0;2.9242,-1.8884,0;2.2821,-1.8874,0;4.8636,-1.57,0;4.2272,-1.7766,0;3.0391,-.2495,0;3.8768,-.7144,0;4.8644,.5607,0;5.3949,-.8394,0;1.3321,8.5088,0;.4184,8.1024,0;.672,8.7624,0;.2512,-3.4363,0;-.2485,-2.5701,0;4.1769,2.113,0;3.2632,1.7066,0;.8248,7.1887,0;1.7385,7.5951,0;3.7705,3.0267,0;2.8568,2.6202,0;1.2312,6.275,0;2.1449,6.6814,0;1.6376,5.3613,0;2.5513,5.7677,0;2.044,4.4476,0;2.9577,4.854,0;2.4504,3.5339,0;6.7998,.5112,0;4.2254,3.8495,0;
Duplicates	ChEBI50863_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50863_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50863_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50863_m1.sdf