CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189995_p7 (2532156)

Formula C₂₂H₂₈N₃O₃

MW 382.48

InChIKey STJUOXLNLDTWBR-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 101.12893

PM7_Total_Energy_ev -4516.8849

PM7_Electronic_Energy_ev -35073.88442

PM7_Dipole_Debye 23.31548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.243

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 432.69

PM7_COSMO_Volue_cubic_ang 481.03

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 10.243

PM7_Energy_Gap_ev 6.08

PM7_Global_Hardness_ev 3.04

PM7_Global_Softness_ev 0.32894736842105265

PM7_Chemical_Potential_ev -7.203

PM7_Electronigativity_ev 7.203

PM7_Back_Donation_Energy_ev -0.76

PM7_Electrophilicity_ev 8.533422532894736

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

SMILES c1cc(ccc1C(=O)NN=Cc2ccc(cc2)OC)C[NH+]3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)OC

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

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

AuxInfo 1/1/N:20,5,6,3,4,1,2,7,8,15,16,17,18,13,21,22,9,11,19,10,12,14,23,25,24,27,26,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;;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:-2.0831,5.8295,0;-3.41,4.7117,0;-7.9529,7.4158,0;-6.626,8.5336,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.6005,8.1845,0;-7.2736,9.3024,0;-6.9689,7.5942,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-8.2642,9.1317,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-9.8929,9.7209,0;-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;-8.9085,9.8965,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-8.1223,6.9453,0;-6.1336,8.6207,0;-.9435,5.15,0;-2.9338,3.4732,0;-9.0925,8.0953,0;-7.1022,9.7721,0;-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;-9.8052,9.2287,0;-9.9807,10.2132,0;-10.3852,9.6331,0;-.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 CHEMBL5189995_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p7.sdf

Formula	C₂₂H₂₈N₃O₃
MW	382.48
InChIKey	STJUOXLNLDTWBR-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	101.12893
PM7_Total_Energy_ev	-4516.8849
PM7_Electronic_Energy_ev	-35073.88442
PM7_Dipole_Debye	23.31548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.243
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	432.69
PM7_COSMO_Volue_cubic_ang	481.03
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	10.243
PM7_Energy_Gap_ev	6.08
PM7_Global_Hardness_ev	3.04
PM7_Global_Softness_ev	0.32894736842105265
PM7_Chemical_Potential_ev	-7.203
PM7_Electronigativity_ev	7.203
PM7_Back_Donation_Energy_ev	-0.76
PM7_Electrophilicity_ev	8.533422532894736
OPENEYE_Name	4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2ccc(cc2)OC)C[NH+]3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)OC
InChI	1/C22H27N3O3/c1-28-21-8-4-17(5-9-21)14-23-24-22(27)20-6-2-18(3-7-20)15-25-12-10-19(16-26)11-13-25/h2-9,14,19,26H,10-13,15-16H2,1H3,(H,24,27)/p+1/fC22H28N3O3/h24-25H/q+1
InChI_3D	1S/C22H27N3O3/c1-28-21-8-4-17(5-9-21)14-23-24-22(27)20-6-2-18(3-7-20)15-25-12-10-19(16-26)11-13-25/h2-9,14,19,26H,10-13,15-16H2,1H3,(H,24,27)/p+1/b23-14+
AuxInfo	1/1/N:20,5,6,3,4,1,2,7,8,15,16,17,18,13,21,22,9,11,19,10,12,14,23,25,24,27,26,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;;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:-2.0831,5.8295,0;-3.41,4.7117,0;-7.9529,7.4158,0;-6.626,8.5336,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.6005,8.1845,0;-7.2736,9.3024,0;-6.9689,7.5942,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-8.2642,9.1317,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-9.8929,9.7209,0;-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;-8.9085,9.8965,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-8.1223,6.9453,0;-6.1336,8.6207,0;-.9435,5.15,0;-2.9338,3.4732,0;-9.0925,8.0953,0;-7.1022,9.7721,0;-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;-9.8052,9.2287,0;-9.9807,10.2132,0;-10.3852,9.6331,0;-.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	CHEMBL5189995_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p7.sdf