CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191384 (2533701)

Formula C₂₁H₂₄O₇

MW 388.42

InChIKey UCKMFUNZEYOXNH-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 3.7184

PSA 121.13

MR 103.355

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.97261

PM7_Total_Energy_ev -4970.80122

PM7_Electronic_Energy_ev -42970.61004

PM7_Dipole_Debye 2.38672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 351.45

PM7_COSMO_Volue_cubic_ang 468.2

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.2244912722077275

OPENEYE_Name (2~{R})-2-[(3~{E},7~{Z})-8-carboxy-4-methyl-nona-3,7-dienyl]-6-hydroxy-4-oxo-chromane-2-carboxylic acid

SMILES c1cc(cc2c1OC(CC2=O)(C(=O)O)CCC=C(C)CCC=C(C(=O)O)C)O

Canonical_SMILES C/C(=CCC[C@@]1(CC(=O)c2c(O1)ccc(c2)O)C(=O)O)/CC/C=C(C(=O)O)/C

InChI 1/C21H24O7/c1-13(5-3-7-14(2)19(24)25)6-4-10-21(20(26)27)12-17(23)16-11-15(22)8-9-18(16)28-21/h6-9,11,22H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H24O7/c1-13(5-3-7-14(2)19(24)25)6-4-10-21(20(26)27)12-17(23)16-11-15(22)8-9-18(16)28-21/h6-9,11,22H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,27)/b13-6+,14-7-/t21-/m1/s1

AuxInfo 1/1/N:17,16,18,19,20,9,8,2,1,21,3,14,11,10,6,4,7,5,12,13,15,26,22,23,27,24,28,25/E:(24,25)(26,27)/F:17,16,18,19,20,9,8,2,1,21,3,14,11,10,6,4,7,5,12,13,15,26,22,27,23,28,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;w8;w9;s10;;s7;s13s14;s10;s11;s8;s9;s11s18;s15s19;d7;d12;d13;s5s15;s6;s12;s13;s1;s2;s3;s8;s9;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;2.6026,-.5032,0;6.0546,4.0625,0;6.4308,.4766,0;6.6989,4.8272,0;7.0751,1.2414,0;6.3588,5.7676,0;4.0803,2.6462,0;3.4761,-.0036,0;3.4774,1.0034,0;7.6834,4.6516,0;8.0596,1.0657,0;6.3948,3.1221,0;5.4463,.6522,0;6.7349,2.1817,0;4.4619,.8278,0;2.5998,-1.5032,0;7.0031,6.5324,0;5.0656,2.8173,0;2.6052,1.5109,0;-.8653,-.5013,0;5.3743,5.9432,0;3.4396,3.414,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.5624,4.1503,0;6.6009,.0064,0;3.9687,.0821,0;3.6456,-.474,0;7.7712,5.1439,0;7.5956,4.1594,0;8.1756,4.5638,0;7.9717,.5735,0;8.1474,1.558,0;8.5518,.9779,0;5.9246,2.952,0;6.865,3.2922,0;5.5341,1.1444,0;5.3585,.16,0;7.2051,2.3518,0;6.2648,2.0116,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;5.2043,6.4134,0;3.6119,3.8834,0;

Duplicates CHEMBL5191384

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191384.sdf

Formula	C₂₁H₂₄O₇
MW	388.42
InChIKey	UCKMFUNZEYOXNH-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	3.7184
PSA	121.13
MR	103.355
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.97261
PM7_Total_Energy_ev	-4970.80122
PM7_Electronic_Energy_ev	-42970.61004
PM7_Dipole_Debye	2.38672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	351.45
PM7_COSMO_Volue_cubic_ang	468.2
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.2244912722077275
OPENEYE_Name	(2~{R})-2-[(3~{E},7~{Z})-8-carboxy-4-methyl-nona-3,7-dienyl]-6-hydroxy-4-oxo-chromane-2-carboxylic acid
SMILES	c1cc(cc2c1OC(CC2=O)(C(=O)O)CCC=C(C)CCC=C(C(=O)O)C)O
Canonical_SMILES	C/C(=CCC[C@@]1(CC(=O)c2c(O1)ccc(c2)O)C(=O)O)/CC/C=C(C(=O)O)/C
InChI	1/C21H24O7/c1-13(5-3-7-14(2)19(24)25)6-4-10-21(20(26)27)12-17(23)16-11-15(22)8-9-18(16)28-21/h6-9,11,22H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H24O7/c1-13(5-3-7-14(2)19(24)25)6-4-10-21(20(26)27)12-17(23)16-11-15(22)8-9-18(16)28-21/h6-9,11,22H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,27)/b13-6+,14-7-/t21-/m1/s1
AuxInfo	1/1/N:17,16,18,19,20,9,8,2,1,21,3,14,11,10,6,4,7,5,12,13,15,26,22,23,27,24,28,25/E:(24,25)(26,27)/F:17,16,18,19,20,9,8,2,1,21,3,14,11,10,6,4,7,5,12,13,15,26,22,27,23,28,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;w8;w9;s10;;s7;s13s14;s10;s11;s8;s9;s11s18;s15s19;d7;d12;d13;s5s15;s6;s12;s13;s1;s2;s3;s8;s9;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;2.6026,-.5032,0;6.0546,4.0625,0;6.4308,.4766,0;6.6989,4.8272,0;7.0751,1.2414,0;6.3588,5.7676,0;4.0803,2.6462,0;3.4761,-.0036,0;3.4774,1.0034,0;7.6834,4.6516,0;8.0596,1.0657,0;6.3948,3.1221,0;5.4463,.6522,0;6.7349,2.1817,0;4.4619,.8278,0;2.5998,-1.5032,0;7.0031,6.5324,0;5.0656,2.8173,0;2.6052,1.5109,0;-.8653,-.5013,0;5.3743,5.9432,0;3.4396,3.414,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.5624,4.1503,0;6.6009,.0064,0;3.9687,.0821,0;3.6456,-.474,0;7.7712,5.1439,0;7.5956,4.1594,0;8.1756,4.5638,0;7.9717,.5735,0;8.1474,1.558,0;8.5518,.9779,0;5.9246,2.952,0;6.865,3.2922,0;5.5341,1.1444,0;5.3585,.16,0;7.2051,2.3518,0;6.2648,2.0116,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;5.2043,6.4134,0;3.6119,3.8834,0;
Duplicates	CHEMBL5191384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191384.sdf