CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190377_p0 (2532588)

Formula C₂₀H₂₃N₃O₂

MW 337.42

InChIKey ZJDSHDUROJZOKV-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.209

PSA 75.43

MR 100.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.74863

PM7_Total_Energy_ev -3916.46605

PM7_Electronic_Energy_ev -29562.45073

PM7_Dipole_Debye 1.71693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 376.46

PM7_COSMO_Volue_cubic_ang 420.22

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.0964926757198543

OPENEYE_Name ~{N}4-(1-benzyl-4-piperidyl)terephthalamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)C(=O)N

Canonical_SMILES O=C(c1ccc(cc1)C(=O)N)NC1CCN(CC1)Cc1ccccc1

InChI 1/C20H23N3O2/c21-19(24)16-6-8-17(9-7-16)20(25)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,24)(H,22,25)/f/h22H,21H2

InChI_3D 1S/C20H23N3O2/c21-19(24)16-6-8-17(9-7-16)20(25)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,24)(H,22,25)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,15,16,17,18,20,12,10,11,19,13,14,22,23,21,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;;;s15;s16;s15s16;s12;s17s18s20;s13;s14s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s22;s23;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;.8675,4.5181,0;-.8675,4.5181,0;2.7135,-4.589,0;1.4227,-3.0477,0;0,4.0104,0;3.3555,-5.3557,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;4.3405,-5.183,0;1.1236,-1.3417,0;3.0126,-6.295,0;-.2043,-2.4537,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;1.3012,4.2694,0;-1.3012,4.2694,0;-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;.5,3.0104,0;-.5,3.0104,0;4.512,-4.7133,0;4.6615,-5.5663,0;1.6161,-1.2553,0;

Duplicates CHEMBL5190377_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p0.sdf

Formula	C₂₀H₂₃N₃O₂
MW	337.42
InChIKey	ZJDSHDUROJZOKV-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.209
PSA	75.43
MR	100.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.74863
PM7_Total_Energy_ev	-3916.46605
PM7_Electronic_Energy_ev	-29562.45073
PM7_Dipole_Debye	1.71693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	376.46
PM7_COSMO_Volue_cubic_ang	420.22
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.0964926757198543
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)terephthalamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)C(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)C(=O)N)NC1CCN(CC1)Cc1ccccc1
InChI	1/C20H23N3O2/c21-19(24)16-6-8-17(9-7-16)20(25)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,24)(H,22,25)/f/h22H,21H2
InChI_3D	1S/C20H23N3O2/c21-19(24)16-6-8-17(9-7-16)20(25)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,24)(H,22,25)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,15,16,17,18,20,12,10,11,19,13,14,22,23,21,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;;;s15;s16;s15s16;s12;s17s18s20;s13;s14s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s22;s23;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;.8675,4.5181,0;-.8675,4.5181,0;2.7135,-4.589,0;1.4227,-3.0477,0;0,4.0104,0;3.3555,-5.3557,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;4.3405,-5.183,0;1.1236,-1.3417,0;3.0126,-6.295,0;-.2043,-2.4537,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;1.3012,4.2694,0;-1.3012,4.2694,0;-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;.5,3.0104,0;-.5,3.0104,0;4.512,-4.7133,0;4.6615,-5.5663,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5190377_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p0.sdf