CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193282_s0_p7 (2535766)

Formula C₂₂H₂₈NO₄

MW 370.47

InChIKey IQPAASSVZQNYRK-GSPOWIDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.0174

PSA 60.2

MR 106.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.39498

PM7_Total_Energy_ev -4440.88642

PM7_Electronic_Energy_ev -34824.38808

PM7_Dipole_Debye 32.327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.302

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 420.5

PM7_COSMO_Volue_cubic_ang 464.1

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 11.302

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -7.6385

PM7_Electronigativity_ev 7.6385

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 7.963243107683909

OPENEYE_Name [4-[[(1~{S})-1-butyl-3-oxo-1~{H}-isobenzofuran-5-yl]oxymethyl]-2-hydroxy-phenyl]methyl-dimethyl-ammonium

SMILES c1cc(cc2c1C(OC2=O)CCCC)OCc3ccc(c(c3)O)C[NH+](C)C

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccc(c(c1)O)C[NH+](C)C

InChI 1/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3/p+1/fC22H28NO4/h23H/q+1

InChI_3D 1S/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:15,16,17,21,22,20,2,3,4,1,6,5,18,19,9,10,11,8,7,12,14,13,23,26,24,27,25/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s2d6;s3;s4d5;s6d10;s7;s8;;;;s10;s9;s14;s15;s20s21;s16s17s18;d13;s13s14;s12;s11s19;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s23;/rC:.868,.5079,0;-1.7271,-4.0095,0;-1.7301,-5.0095,0;;.868,-1.5037,0;.008,-4.0097,0;1.736,-1.0071,0;1.736,0,0;-.8625,-3.507,0;-.8596,-5.5122,0;0,-1.0058,0;.0139,-5.0148,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;.1344,-7.5152,0;-.8686,-8.5122,0;-.8626,-6.5122,0;-.8639,-2.507,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;-.8656,-7.5122,0;3.0028,-2.2695,0;3.2858,-.5036,0;.8799,-5.5148,0;-.8653,-1.507,0;.868,1.0079,0;-2.1601,-3.7595,0;-2.1635,-5.2589,0;-.4337,.2487,0;.8677,-2.0037,0;.4403,-3.7584,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;.1359,-7.0152,0;.1329,-8.0152,0;.6344,-7.5167,0;-.3686,-8.5137,0;-1.3686,-8.5107,0;-.8701,-9.0122,0;-1.3626,-6.5107,0;-.3626,-6.5137,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;.8798,-6.0148,0;-1.3656,-7.5107,0;

Duplicates CHEMBL5193282_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p7.sdf

Formula	C₂₂H₂₈NO₄
MW	370.47
InChIKey	IQPAASSVZQNYRK-GSPOWIDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.0174
PSA	60.2
MR	106.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.39498
PM7_Total_Energy_ev	-4440.88642
PM7_Electronic_Energy_ev	-34824.38808
PM7_Dipole_Debye	32.327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.302
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	420.5
PM7_COSMO_Volue_cubic_ang	464.1
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	11.302
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-7.6385
PM7_Electronigativity_ev	7.6385
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	7.963243107683909
OPENEYE_Name	[4-[[(1~{S})-1-butyl-3-oxo-1~{H}-isobenzofuran-5-yl]oxymethyl]-2-hydroxy-phenyl]methyl-dimethyl-ammonium
SMILES	c1cc(cc2c1C(OC2=O)CCCC)OCc3ccc(c(c3)O)C[NH+](C)C
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccc(c(c1)O)C[NH+](C)C
InChI	1/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3/p+1/fC22H28NO4/h23H/q+1
InChI_3D	1S/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:15,16,17,21,22,20,2,3,4,1,6,5,18,19,9,10,11,8,7,12,14,13,23,26,24,27,25/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s2d6;s3;s4d5;s6d10;s7;s8;;;;s10;s9;s14;s15;s20s21;s16s17s18;d13;s13s14;s12;s11s19;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s23;/rC:.868,.5079,0;-1.7271,-4.0095,0;-1.7301,-5.0095,0;;.868,-1.5037,0;.008,-4.0097,0;1.736,-1.0071,0;1.736,0,0;-.8625,-3.507,0;-.8596,-5.5122,0;0,-1.0058,0;.0139,-5.0148,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;.1344,-7.5152,0;-.8686,-8.5122,0;-.8626,-6.5122,0;-.8639,-2.507,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;-.8656,-7.5122,0;3.0028,-2.2695,0;3.2858,-.5036,0;.8799,-5.5148,0;-.8653,-1.507,0;.868,1.0079,0;-2.1601,-3.7595,0;-2.1635,-5.2589,0;-.4337,.2487,0;.8677,-2.0037,0;.4403,-3.7584,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;.1359,-7.0152,0;.1329,-8.0152,0;.6344,-7.5167,0;-.3686,-8.5137,0;-1.3686,-8.5107,0;-.8701,-9.0122,0;-1.3626,-6.5107,0;-.3626,-6.5137,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;.8798,-6.0148,0;-1.3656,-7.5107,0;
Duplicates	CHEMBL5193282_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p7.sdf