CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190377_p7 (2532589)

Formula C₂₀H₂₄N₃O₂

MW 338.43

InChIKey ZJDSHDUROJZOKV-ZUQNARKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.4232

PSA 76.63

MR 101.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.26947

PM7_Total_Energy_ev -3923.79841

PM7_Electronic_Energy_ev -30009.01634

PM7_Dipole_Debye 15.41004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.049

PM7_LUMO_Energy_ev -3.996

PM7_COSMO_Area_square_ang 377.33

PM7_COSMO_Volue_cubic_ang 423.65

PM7_Electron_Affinity_ev 3.996

PM7_Ionization_Energy_ev 12.049

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -8.0225

PM7_Electronigativity_ev 8.0225

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 7.992115515956787

OPENEYE_Name ~{N}4-(1-benzylpiperidin-1-ium-4-yl)terephthalamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cc3)C(=O)N

Canonical_SMILES O=C(c1ccc(cc1)C(=O)N)N[C@@H]1CC[N@H+](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)/p+1/fC20H24N3O2/h22-23H,21H2/q+1

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)/p+1

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:49nCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.7135,-4.589,0;1.4227,-3.0477,0;-1.7718,4.1135,0;3.3555,-5.3557,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;4.3405,-5.183,0;1.1236,-1.3417,0;3.0126,-6.295,0;-.2043,-2.4537,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;4.512,-4.7133,0;4.6615,-5.5663,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5190377_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p7.sdf

Formula	C₂₀H₂₄N₃O₂
MW	338.43
InChIKey	ZJDSHDUROJZOKV-ZUQNARKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.4232
PSA	76.63
MR	101.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.26947
PM7_Total_Energy_ev	-3923.79841
PM7_Electronic_Energy_ev	-30009.01634
PM7_Dipole_Debye	15.41004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.049
PM7_LUMO_Energy_ev	-3.996
PM7_COSMO_Area_square_ang	377.33
PM7_COSMO_Volue_cubic_ang	423.65
PM7_Electron_Affinity_ev	3.996
PM7_Ionization_Energy_ev	12.049
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-8.0225
PM7_Electronigativity_ev	8.0225
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	7.992115515956787
OPENEYE_Name	~{N}4-(1-benzylpiperidin-1-ium-4-yl)terephthalamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cc3)C(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)C(=O)N)N[C@@H]1CC[N@H+](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)/p+1/fC20H24N3O2/h22-23H,21H2/q+1
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)/p+1
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:49nCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.7135,-4.589,0;1.4227,-3.0477,0;-1.7718,4.1135,0;3.3555,-5.3557,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;4.3405,-5.183,0;1.1236,-1.3417,0;3.0126,-6.295,0;-.2043,-2.4537,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;4.512,-4.7133,0;4.6615,-5.5663,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5190377_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190377_p7.sdf