CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103424_p0 (3532)

Formula C₁₆H₂₁N₃O

MW 271.36

InChIKey DXVFIKXMKWRGPL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.9464

PSA 48.13

MR 86.3094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.63187

PM7_Total_Energy_ev -3102.77429

PM7_Electronic_Energy_ev -22766.8053

PM7_Dipole_Debye 4.13638

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 312.24

PM7_COSMO_Volue_cubic_ang 342.19

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.1465

PM7_Electronigativity_ev 4.1465

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.1542992419496305

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

SMILES c1cc(cc2c1[nH]cc2C3CCN(CC3)C)NC(=O)C

Canonical_SMILES CN1CCC(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)/f/h18H

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)

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:41nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;3.2345,-1.9769,0;-1.7292,-2.0025,0;5.7858,-3.5747,0;2.6938,1.3169,0;4.9383,-3.044,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;2.7392,-2.0455,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;6.0512,-3.151,0;6.2096,-3.8401,0;5.5204,-3.9985,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates CHEMBL103424_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p0.sdf

Formula	C₁₆H₂₁N₃O
MW	271.36
InChIKey	DXVFIKXMKWRGPL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.9464
PSA	48.13
MR	86.3094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.63187
PM7_Total_Energy_ev	-3102.77429
PM7_Electronic_Energy_ev	-22766.8053
PM7_Dipole_Debye	4.13638
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	312.24
PM7_COSMO_Volue_cubic_ang	342.19
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.1465
PM7_Electronigativity_ev	4.1465
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.1542992419496305
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-indol-5-yl]acetamide
SMILES	c1cc(cc2c1[nH]cc2C3CCN(CC3)C)NC(=O)C
Canonical_SMILES	CN1CCC(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)/f/h18H
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)
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:41nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;3.2345,-1.9769,0;-1.7292,-2.0025,0;5.7858,-3.5747,0;2.6938,1.3169,0;4.9383,-3.044,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;2.7392,-2.0455,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;6.0512,-3.151,0;6.2096,-3.8401,0;5.5204,-3.9985,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	CHEMBL103424_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103424_p0.sdf