CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103424_p7 (3533)

Formula C₁₆H₂₂N₃O

MW 272.37

InChIKey DXVFIKXMKWRGPL-KPXXSYODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.1606

PSA 49.33

MR 87.2721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.24302

PM7_Total_Energy_ev -3110.28647

PM7_Electronic_Energy_ev -23241.0045

PM7_Dipole_Debye 14.18319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.579

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 310.42

PM7_COSMO_Volue_cubic_ang 348.81

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 10.579

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -7.093

PM7_Electronigativity_ev 7.093

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 7.2160999713138265

OPENEYE_Name ~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-indol-5-yl]acetamide

SMILES c1cc(cc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1cc(cc2)NC(=O)C

InChI 1/C16H21N3O/c1-11(20)18-13-3-4-16-14(9-13)15(10-17-16)12-5-7-19(2)8-6-12/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20)/p+1/fC16H22N3O/h18-19H/q+1

InChI_3D 1S/C16H21N3O/c1-11(20)18-13-3-4-16-14(9-13)15(10-17-16)12-5-7-19(2)8-6-12/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20)/p+1

AuxInfo 1/1/N:15,16,2,1,10,11,12,13,3,4,9,14,8,5,6,7,17,19,18,20/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s10;s11;s6s10s11;s9;;s4s7;s12s13s16;s8s9;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8639,-1.5013,0;3.8532,-2.7626,0;2.2439,-2.1141,0;3.4775,-3.6949,0;1.8682,-3.0464,0;3.2345,-1.9769,0;-1.7292,-2.0025,0;3.0287,-5.5044,0;2.6938,1.3169,0;2.4831,-3.8416,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.1867,-2.39,0;4.2777,-3.0267,0;1.7549,-2.0101,0;2.2619,-1.6144,0;3.9669,-3.7974,0;3.4625,-4.1947,0;1.5325,-3.417,0;1.4445,-2.781,0;3.6755,-1.7413,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;3.5038,-5.3485,0;2.5536,-5.6602,0;3.1846,-5.9794,0;2.8483,1.7924,0;-1.2987,-.2519,0;2.0414,-4.0759,0;

Duplicates CHEMBL103424_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p7.sdf

Formula	C₁₆H₂₂N₃O
MW	272.37
InChIKey	DXVFIKXMKWRGPL-KPXXSYODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.1606
PSA	49.33
MR	87.2721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.24302
PM7_Total_Energy_ev	-3110.28647
PM7_Electronic_Energy_ev	-23241.0045
PM7_Dipole_Debye	14.18319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.579
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	310.42
PM7_COSMO_Volue_cubic_ang	348.81
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	10.579
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-7.093
PM7_Electronigativity_ev	7.093
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	7.2160999713138265
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-indol-5-yl]acetamide
SMILES	c1cc(cc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1cc(cc2)NC(=O)C
InChI	1/C16H21N3O/c1-11(20)18-13-3-4-16-14(9-13)15(10-17-16)12-5-7-19(2)8-6-12/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20)/p+1/fC16H22N3O/h18-19H/q+1
InChI_3D	1S/C16H21N3O/c1-11(20)18-13-3-4-16-14(9-13)15(10-17-16)12-5-7-19(2)8-6-12/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20)/p+1
AuxInfo	1/1/N:15,16,2,1,10,11,12,13,3,4,9,14,8,5,6,7,17,19,18,20/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s10;s11;s6s10s11;s9;;s4s7;s12s13s16;s8s9;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8639,-1.5013,0;3.8532,-2.7626,0;2.2439,-2.1141,0;3.4775,-3.6949,0;1.8682,-3.0464,0;3.2345,-1.9769,0;-1.7292,-2.0025,0;3.0287,-5.5044,0;2.6938,1.3169,0;2.4831,-3.8416,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.1867,-2.39,0;4.2777,-3.0267,0;1.7549,-2.0101,0;2.2619,-1.6144,0;3.9669,-3.7974,0;3.4625,-4.1947,0;1.5325,-3.417,0;1.4445,-2.781,0;3.6755,-1.7413,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;3.5038,-5.3485,0;2.5536,-5.6602,0;3.1846,-5.9794,0;2.8483,1.7924,0;-1.2987,-.2519,0;2.0414,-4.0759,0;
Duplicates	CHEMBL103424_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p7.sdf