CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189485 (103693)

Formula C₂₃H₂₄O₅

MW 380.44

InChIKey WOPKDKPJTJHLPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 5.4289

PSA 79.9

MR 112.843

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.75014

PM7_Total_Energy_ev -4625.05206

PM7_Electronic_Energy_ev -36462.5327

PM7_Dipole_Debye 6.39569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 401.09

PM7_COSMO_Volue_cubic_ang 466.34

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.156272243226213

OPENEYE_Name 7-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-1,3-dihydroxy-xanthen-9-one

SMILES c1cc(cc2c1oc3cc(cc(c3c2=O)O)O)OCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCOc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O)/CCC=C(C)C

InChI 1/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-7-8-20-18(13-17)23(26)22-19(25)11-16(24)12-21(22)28-20/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3

InChI_3D 1S/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-7-8-20-18(13-17)23(26)22-19(25)11-16(24)12-21(22)28-20/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3/b15-9+

AuxInfo 1/0/N:18,19,20,21,14,23,2,1,15,22,5,4,3,16,17,11,10,6,12,8,9,7,13,26,27,24,28,25/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;d4s7;s2d3;s4d5;s5d7;s6s7;;;d14;w15;s16;s16;s17;s14;s15;s17s21;d13;s8s9;s11;s12;s10s22;s1;s2;s3;s4;s5;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;.8679,.5079,0;2.6012,.5067,0;8.6815,3.0004,0;7.8131,-.499,0;7.8159,3.501,0;8.6795,.0004,0;7.8165,4.501,0;6.9495,3.0016,0;9.5452,-.5002,0;8.6809,2.0004,0;6.9475,.0016,0;8.6802,1.0004,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;9.1147,3.2501,0;7.8128,-.999,0;8.3165,4.5007,0;7.3165,4.5014,0;7.8169,5.001,0;6.6998,3.4348,0;7.1992,2.5684,0;6.5163,2.7519,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;8.1809,2.0008,0;9.1809,2.0001,0;7.1977,.4345,0;6.6972,-.4312,0;9.1802,1.0001,0;8.1802,1.0008,0;-.8645,-2.007,0;.4349,1.7579,0;

Duplicates ChEBI189485

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189485.sdf

Formula	C₂₃H₂₄O₅
MW	380.44
InChIKey	WOPKDKPJTJHLPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	5.4289
PSA	79.9
MR	112.843
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.75014
PM7_Total_Energy_ev	-4625.05206
PM7_Electronic_Energy_ev	-36462.5327
PM7_Dipole_Debye	6.39569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	401.09
PM7_COSMO_Volue_cubic_ang	466.34
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.156272243226213
OPENEYE_Name	7-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-1,3-dihydroxy-xanthen-9-one
SMILES	c1cc(cc2c1oc3cc(cc(c3c2=O)O)O)OCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCOc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O)/CCC=C(C)C
InChI	1/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-7-8-20-18(13-17)23(26)22-19(25)11-16(24)12-21(22)28-20/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3
InChI_3D	1S/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-7-8-20-18(13-17)23(26)22-19(25)11-16(24)12-21(22)28-20/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3/b15-9+
AuxInfo	1/0/N:18,19,20,21,14,23,2,1,15,22,5,4,3,16,17,11,10,6,12,8,9,7,13,26,27,24,28,25/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;d4s7;s2d3;s4d5;s5d7;s6s7;;;d14;w15;s16;s16;s17;s14;s15;s17s21;d13;s8s9;s11;s12;s10s22;s1;s2;s3;s4;s5;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;.8679,.5079,0;2.6012,.5067,0;8.6815,3.0004,0;7.8131,-.499,0;7.8159,3.501,0;8.6795,.0004,0;7.8165,4.501,0;6.9495,3.0016,0;9.5452,-.5002,0;8.6809,2.0004,0;6.9475,.0016,0;8.6802,1.0004,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;9.1147,3.2501,0;7.8128,-.999,0;8.3165,4.5007,0;7.3165,4.5014,0;7.8169,5.001,0;6.6998,3.4348,0;7.1992,2.5684,0;6.5163,2.7519,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;8.1809,2.0008,0;9.1809,2.0001,0;7.1977,.4345,0;6.6972,-.4312,0;9.1802,1.0001,0;8.1802,1.0008,0;-.8645,-2.007,0;.4349,1.7579,0;
Duplicates	ChEBI189485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189485.sdf