CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186170_p7 (2527997)

Formula C₂₂H₂₈N₃O₃

MW 382.48

InChIKey WQBKWYZZOSUFDL-FVHJOJTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.2064

PSA 75.36

MR 114.732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.93491

PM7_Total_Energy_ev -4516.87925

PM7_Electronic_Energy_ev -35641.50532

PM7_Dipole_Debye 21.04798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 430.48

PM7_COSMO_Volue_cubic_ang 480.35

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 6.283

PM7_Global_Hardness_ev 3.1415

PM7_Global_Softness_ev 0.31831927423205475

PM7_Chemical_Potential_ev -7.2575

PM7_Electronigativity_ev 7.2575

PM7_Back_Donation_Energy_ev -0.785375

PM7_Electrophilicity_ev 8.383145989177144

OPENEYE_Name 4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-~{N}-[(~{E})-(2-methoxyphenyl)methyleneamino]benzamide

SMILES c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)C[NH+]3CCC(CC3)CO)OC

Canonical_SMILES OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1OC

InChI 1/C22H27N3O3/c1-28-21-5-3-2-4-20(21)14-23-24-22(27)19-8-6-17(7-9-19)15-25-12-10-18(16-26)11-13-25/h2-9,14,18,26H,10-13,15-16H2,1H3,(H,24,27)/p+1/fC22H28N3O3/h24-25H/q+1

InChI_3D 1S/C22H27N3O3/c1-28-21-5-3-2-4-20(21)14-23-24-22(27)19-8-6-17(7-9-19)15-25-12-10-18(16-26)11-13-25/h2-9,14,18,26H,10-13,15-16H2,1H3,(H,24,27)/p+1/b23-14+

AuxInfo 1/1/N:20,1,2,3,8,6,7,4,5,15,16,17,18,13,21,22,11,19,9,10,12,14,23,25,24,27,26,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;s15;s16;s15s16;;s11;s19;w13;s17s18s21;s14s23;d14;s22;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;s24;/rC:-8.6023,8.1796,0;-8.2676,9.1219,0;-7.958,7.4148,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.2786,9.3014,0;-3.0671,5.6511,0;-6.9689,7.5942,0;-1.7718,4.1135,0;-6.6242,8.5384,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.3029,9.6583,0;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-5.6403,8.7169,0;-9.0943,8.0903,0;-8.5915,9.5029,0;-8.1273,6.9444,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.1113,9.7725,0;-6.4947,6.3593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.7735,9.827,0;-4.8322,9.4896,0;-5.1342,10.1289,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates CHEMBL5186170_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186170_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186170_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186170_p7.sdf

Formula	C₂₂H₂₈N₃O₃
MW	382.48
InChIKey	WQBKWYZZOSUFDL-FVHJOJTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.2064
PSA	75.36
MR	114.732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.93491
PM7_Total_Energy_ev	-4516.87925
PM7_Electronic_Energy_ev	-35641.50532
PM7_Dipole_Debye	21.04798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	430.48
PM7_COSMO_Volue_cubic_ang	480.35
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	6.283
PM7_Global_Hardness_ev	3.1415
PM7_Global_Softness_ev	0.31831927423205475
PM7_Chemical_Potential_ev	-7.2575
PM7_Electronigativity_ev	7.2575
PM7_Back_Donation_Energy_ev	-0.785375
PM7_Electrophilicity_ev	8.383145989177144
OPENEYE_Name	4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-~{N}-[(~{E})-(2-methoxyphenyl)methyleneamino]benzamide
SMILES	c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)C[NH+]3CCC(CC3)CO)OC
Canonical_SMILES	OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1OC
InChI	1/C22H27N3O3/c1-28-21-5-3-2-4-20(21)14-23-24-22(27)19-8-6-17(7-9-19)15-25-12-10-18(16-26)11-13-25/h2-9,14,18,26H,10-13,15-16H2,1H3,(H,24,27)/p+1/fC22H28N3O3/h24-25H/q+1
InChI_3D	1S/C22H27N3O3/c1-28-21-5-3-2-4-20(21)14-23-24-22(27)19-8-6-17(7-9-19)15-25-12-10-18(16-26)11-13-25/h2-9,14,18,26H,10-13,15-16H2,1H3,(H,24,27)/p+1/b23-14+
AuxInfo	1/1/N:20,1,2,3,8,6,7,4,5,15,16,17,18,13,21,22,11,19,9,10,12,14,23,25,24,27,26,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;s15;s16;s15s16;;s11;s19;w13;s17s18s21;s14s23;d14;s22;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;s24;/rC:-8.6023,8.1796,0;-8.2676,9.1219,0;-7.958,7.4148,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.2786,9.3014,0;-3.0671,5.6511,0;-6.9689,7.5942,0;-1.7718,4.1135,0;-6.6242,8.5384,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.3029,9.6583,0;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-5.6403,8.7169,0;-9.0943,8.0903,0;-8.5915,9.5029,0;-8.1273,6.9444,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.1113,9.7725,0;-6.4947,6.3593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.7735,9.827,0;-4.8322,9.4896,0;-5.1342,10.1289,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	CHEMBL5186170_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186170_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186170_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186170_p7.sdf