CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189995_p0 (2532155)

Formula C₂₂H₂₇N₃O₃

MW 381.47

InChIKey STJUOXLNLDTWBR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 2.9922

PSA 74.16

MR 113.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.41914

PM7_Total_Energy_ev -4509.57243

PM7_Electronic_Energy_ev -34713.68829

PM7_Dipole_Debye 6.71094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 431.01

PM7_COSMO_Volue_cubic_ang 476.82

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.6473781669150522

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

SMILES c1cc(ccc1C(=O)NN=Cc2ccc(cc2)OC)CN3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CCN(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)/f/h24H

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)/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:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.5996,10.5183,0;-.8646,10.5183,0;.8675,4.5181,0;-.8675,4.5181,0;-2.5996,11.5235,0;-.8646,11.5235,0;-1.7321,10.0208,0;0,6.0208,0;0,4.0104,0;-1.7321,12.0312,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5981,13.5312,0;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;-1.7321,13.0312,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.0322,10.2677,0;-.4319,10.2677,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.0333,11.7722,0;-.4308,11.7722,0;-2.1651,8.7708,0;-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;-2.8481,13.0982,0;-2.3481,13.9642,0;-3.0311,13.7812,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;

Duplicates CHEMBL5189995_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p0.sdf

Formula	C₂₂H₂₇N₃O₃
MW	381.47
InChIKey	STJUOXLNLDTWBR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	2.9922
PSA	74.16
MR	113.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.41914
PM7_Total_Energy_ev	-4509.57243
PM7_Electronic_Energy_ev	-34713.68829
PM7_Dipole_Debye	6.71094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	431.01
PM7_COSMO_Volue_cubic_ang	476.82
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.6473781669150522
OPENEYE_Name	4-[[4-(hydroxymethyl)-1-piperidyl]methyl]-~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2ccc(cc2)OC)CN3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CCN(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)/f/h24H
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)/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:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.5996,10.5183,0;-.8646,10.5183,0;.8675,4.5181,0;-.8675,4.5181,0;-2.5996,11.5235,0;-.8646,11.5235,0;-1.7321,10.0208,0;0,6.0208,0;0,4.0104,0;-1.7321,12.0312,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5981,13.5312,0;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;-1.7321,13.0312,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.0322,10.2677,0;-.4319,10.2677,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.0333,11.7722,0;-.4308,11.7722,0;-2.1651,8.7708,0;-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;-2.8481,13.0982,0;-2.3481,13.9642,0;-3.0311,13.7812,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;
Duplicates	CHEMBL5189995_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189995_p0.sdf