CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187724_p7 (2529656)

Formula C₂₁H₂₈N₂O₃

MW 356.46

InChIKey AAQUSULRCSERKY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 2.9536

PSA 68.07

MR 104.525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.15742

PM7_Total_Energy_ev -4213.71307

PM7_Electronic_Energy_ev -38111.35184

PM7_Dipole_Debye 6.12829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 347.91

PM7_COSMO_Volue_cubic_ang 442.44

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.0833748019500304

OPENEYE_Name 2-[4-[3-[(cyclohexylammonio)methyl]-2,5-dimethyl-pyrrol-1-yl]phenoxy]acetate

SMILES c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCCCC3)C)OCC(=O)[O-]

Canonical_SMILES OC(=O)COc1ccc(cc1)n1c(C)cc(c1C)C[NH2+]C1CCCCC1

InChI 1/C21H28N2O3/c1-15-12-17(13-22-18-6-4-3-5-7-18)16(2)23(15)19-8-10-20(11-9-19)26-14-21(24)25/h8-12,18,22H,3-7,13-14H2,1-2H3,(H,24,25)/f/h22H

InChI_3D 1S/C21H28N2O3/c1-15-12-17(13-22-18-6-4-3-5-7-18)16(2)23(15)19-8-10-20(11-9-19)26-14-21(24)25/h8-12,18,22H,3-7,13-14H2,1-2H3,(H,24,25)/p+1

AuxInfo 1/1/N:18,19,12,13,14,15,16,1,2,3,4,5,20,21,9,10,6,17,7,8,11,23,22,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;s6;s11;s7s9s10;s17s20;d11;s11;s8s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;-1.2389,6.5503,0;3.0554,-5.0415,0;2.2265,-4.4821,0;3.9569,-4.6086,0;2.2998,-3.4796,0;4.0302,-3.6061,0;3.202,-3.0365,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;-.3721,6.0517,0;.5008,1.5426,0;2.1751,-1.6195,0;-1.2404,7.5503,0;-2.1042,6.049,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;3.3476,-5.4472,0;2.7073,-5.4004,0;2.0226,-4.9386,0;1.7416,-4.3601,0;4.4544,-4.5584,0;4.0923,-5.0899,0;1.8025,-3.5312,0;2.1616,-2.999,0;4.2368,-3.1508,0;4.5147,-3.7295,0;3.5512,-2.6786,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.1228,6.4851,0;-.6215,5.6183,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL5187724_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187724_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187724_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187724_p7.sdf

Formula	C₂₁H₂₈N₂O₃
MW	356.46
InChIKey	AAQUSULRCSERKY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	2.9536
PSA	68.07
MR	104.525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.15742
PM7_Total_Energy_ev	-4213.71307
PM7_Electronic_Energy_ev	-38111.35184
PM7_Dipole_Debye	6.12829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	347.91
PM7_COSMO_Volue_cubic_ang	442.44
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.0833748019500304
OPENEYE_Name	2-[4-[3-[(cyclohexylammonio)methyl]-2,5-dimethyl-pyrrol-1-yl]phenoxy]acetate
SMILES	c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCCCC3)C)OCC(=O)[O-]
Canonical_SMILES	OC(=O)COc1ccc(cc1)n1c(C)cc(c1C)C[NH2+]C1CCCCC1
InChI	1/C21H28N2O3/c1-15-12-17(13-22-18-6-4-3-5-7-18)16(2)23(15)19-8-10-20(11-9-19)26-14-21(24)25/h8-12,18,22H,3-7,13-14H2,1-2H3,(H,24,25)/f/h22H
InChI_3D	1S/C21H28N2O3/c1-15-12-17(13-22-18-6-4-3-5-7-18)16(2)23(15)19-8-10-20(11-9-19)26-14-21(24)25/h8-12,18,22H,3-7,13-14H2,1-2H3,(H,24,25)/p+1
AuxInfo	1/1/N:18,19,12,13,14,15,16,1,2,3,4,5,20,21,9,10,6,17,7,8,11,23,22,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;s6;s11;s7s9s10;s17s20;d11;s11;s8s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;-1.2389,6.5503,0;3.0554,-5.0415,0;2.2265,-4.4821,0;3.9569,-4.6086,0;2.2998,-3.4796,0;4.0302,-3.6061,0;3.202,-3.0365,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;-.3721,6.0517,0;.5008,1.5426,0;2.1751,-1.6195,0;-1.2404,7.5503,0;-2.1042,6.049,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;3.3476,-5.4472,0;2.7073,-5.4004,0;2.0226,-4.9386,0;1.7416,-4.3601,0;4.4544,-4.5584,0;4.0923,-5.0899,0;1.8025,-3.5312,0;2.1616,-2.999,0;4.2368,-3.1508,0;4.5147,-3.7295,0;3.5512,-2.6786,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.1228,6.4851,0;-.6215,5.6183,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL5187724_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187724_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187724_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187724_p7.sdf