CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104026_p7 (4149)

Formula C₁₅H₂₁N₄O

MW 273.36

InChIKey MTYDZYJFTBKHCA-WYZVHPEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.5556

PSA 62.22

MR 85.0671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.45241

PM7_Total_Energy_ev -3159.48981

PM7_Electronic_Energy_ev -22997.96997

PM7_Dipole_Debye 24.40396

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.791

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 311.35

PM7_COSMO_Volue_cubic_ang 340.74

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 10.791

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -7.3155

PM7_Electronigativity_ev 7.3155

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 7.69911383254208

OPENEYE_Name ~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]acetamide

SMILES c1c2c(c[nH]c2cnc1NC(=O)C)C3CC[NH+](CC3)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1cc(nc2)NC(=O)C

InChI 1/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)/p+1/fC15H21N4O/h18-19H/q+1

InChI_3D 1S/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)/p+1

AuxInfo 1/1/N:14,15,9,10,11,12,1,3,2,8,13,4,5,6,7,17,16,19,18,20/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;;;;s9;s10;s5s9s10;s8;;s2d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s18;/rC:.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;;-1.732,-.005,0;3.1959,2.9746,0;4.1167,1.5041,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;-1.7291,-1.005,0;5.4745,4.7082,0;0,-1.0058,0;2.6938,-1.3184,0;4.9386,3.0423,0;-.8675,.4975,0;-2.5995,.4924,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;2.7394,2.044,0;-2.2291,-1.0065,0;-1.2291,-1.0036,0;-1.7277,-1.505,0;4.9985,4.8613,0;5.9505,4.5551,0;5.6276,5.1842,0;2.8483,-1.7939,0;-.8689,.9975,0;5.4336,2.9722,0;

Duplicates CHEMBL104026_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p7.sdf

Formula	C₁₅H₂₁N₄O
MW	273.36
InChIKey	MTYDZYJFTBKHCA-WYZVHPEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.5556
PSA	62.22
MR	85.0671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.45241
PM7_Total_Energy_ev	-3159.48981
PM7_Electronic_Energy_ev	-22997.96997
PM7_Dipole_Debye	24.40396
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.791
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	311.35
PM7_COSMO_Volue_cubic_ang	340.74
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	10.791
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-7.3155
PM7_Electronigativity_ev	7.3155
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	7.69911383254208
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILES	c1c2c(c[nH]c2cnc1NC(=O)C)C3CC[NH+](CC3)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1cc(nc2)NC(=O)C
InChI	1/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)/p+1/fC15H21N4O/h18-19H/q+1
InChI_3D	1S/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)/p+1
AuxInfo	1/1/N:14,15,9,10,11,12,1,3,2,8,13,4,5,6,7,17,16,19,18,20/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;;;;s9;s10;s5s9s10;s8;;s2d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s18;/rC:.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;;-1.732,-.005,0;3.1959,2.9746,0;4.1167,1.5041,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;-1.7291,-1.005,0;5.4745,4.7082,0;0,-1.0058,0;2.6938,-1.3184,0;4.9386,3.0423,0;-.8675,.4975,0;-2.5995,.4924,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;2.7394,2.044,0;-2.2291,-1.0065,0;-1.2291,-1.0036,0;-1.7277,-1.505,0;4.9985,4.8613,0;5.9505,4.5551,0;5.6276,5.1842,0;2.8483,-1.7939,0;-.8689,.9975,0;5.4336,2.9722,0;
Duplicates	CHEMBL104026_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p7.sdf