CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104158_p7 (4297)

Formula C₁₄H₂₀N₅O

MW 274.35

InChIKey QPPKZPPBKXTTNB-WACXONNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.9506

PSA 75.11

MR 82.8621

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.18288

PM7_Total_Energy_ev -3209.84522

PM7_Electronic_Energy_ev -24885.785

PM7_Dipole_Debye 5.24921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.815

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 280.9

PM7_COSMO_Volue_cubic_ang 327.59

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 11.815

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -7.687

PM7_Electronigativity_ev 7.687

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 7.157215237403101

OPENEYE_Name ~{N}-[7-(1-methylpiperidin-1-ium-4-yl)-5~{H}-pyrrolo[3,2-d]pyrimidin-2-yl]acetamide

SMILES c1c2c(c(c[nH]2)C3CC[NH+](CC3)C)nc(n1)NC(=O)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(nc2)NC(=O)C

InChI 1/C14H19N5O/c1-9(20)17-14-16-8-12-13(18-14)11(7-15-12)10-3-5-19(2)6-4-10/h7-8,10,15H,3-6H2,1-2H3,(H,16,17,18,20)/p+1/fC14H20N5O/h17,19H/q+1

InChI_3D 1S/C14H19N5O/c1-9(20)17-14-16-8-12-13(18-14)11(7-15-12)10-3-5-19(2)6-4-10/h7-8,10,15H,3-6H2,1-2H3,(H,16,17,18,20)/p+1

AuxInfo 1/1/N:13,14,8,9,10,11,2,1,7,12,3,5,4,6,17,15,19,16,18,20/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;d1s4;;;;;s8;s9;s3s8s9;s7;;s1d6;d4s6;s2s5;s10s11s14;s6s7;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s17;s19;s18;/rC:-1.8258,1.8263,0;.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-3.5577,-1.1886,0;-.6816,-1.0883,0;.9277,-1.7367,0;-1.0573,-2.0206,0;.552,-2.6691,0;.309,-.9511,0;-4.423,-1.6898,0;-1.9884,-3.6357,0;-2.6938,1.3184,0;-1.8258,-.1853,0;0,1.6294,0;-.4424,-2.8158,0;-3.5591,-.1886,0;-2.691,-1.6874,0;-1.8258,2.3263,0;1.092,.8148,0;-.6636,-.5886,0;-1.1707,-.9843,0;1.3522,-2.0009,0;1.2612,-1.3642,0;-1.481,-1.7552,0;-1.393,-2.3912,0;.5369,-3.1689,0;1.0413,-2.7716,0;.75,-.7155,0;-4.1724,-2.1225,0;-4.6737,-1.2572,0;-4.8557,-1.9404,0;-2.2227,-3.194,0;-1.7542,-4.0774,0;-2.4302,-3.87,0;.1545,2.1049,0;-3.9925,.0608,0;-.2865,-3.2909,0;

Duplicates CHEMBL104158_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104158_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104158_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104158_p7.sdf

Formula	C₁₄H₂₀N₅O
MW	274.35
InChIKey	QPPKZPPBKXTTNB-WACXONNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.9506
PSA	75.11
MR	82.8621
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.18288
PM7_Total_Energy_ev	-3209.84522
PM7_Electronic_Energy_ev	-24885.785
PM7_Dipole_Debye	5.24921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.815
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	280.9
PM7_COSMO_Volue_cubic_ang	327.59
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	11.815
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-7.687
PM7_Electronigativity_ev	7.687
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	7.157215237403101
OPENEYE_Name	~{N}-[7-(1-methylpiperidin-1-ium-4-yl)-5~{H}-pyrrolo[3,2-d]pyrimidin-2-yl]acetamide
SMILES	c1c2c(c(c[nH]2)C3CC[NH+](CC3)C)nc(n1)NC(=O)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(nc2)NC(=O)C
InChI	1/C14H19N5O/c1-9(20)17-14-16-8-12-13(18-14)11(7-15-12)10-3-5-19(2)6-4-10/h7-8,10,15H,3-6H2,1-2H3,(H,16,17,18,20)/p+1/fC14H20N5O/h17,19H/q+1
InChI_3D	1S/C14H19N5O/c1-9(20)17-14-16-8-12-13(18-14)11(7-15-12)10-3-5-19(2)6-4-10/h7-8,10,15H,3-6H2,1-2H3,(H,16,17,18,20)/p+1
AuxInfo	1/1/N:13,14,8,9,10,11,2,1,7,12,3,5,4,6,17,15,19,16,18,20/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;d1s4;;;;;s8;s9;s3s8s9;s7;;s1d6;d4s6;s2s5;s10s11s14;s6s7;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s17;s19;s18;/rC:-1.8258,1.8263,0;.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-3.5577,-1.1886,0;-.6816,-1.0883,0;.9277,-1.7367,0;-1.0573,-2.0206,0;.552,-2.6691,0;.309,-.9511,0;-4.423,-1.6898,0;-1.9884,-3.6357,0;-2.6938,1.3184,0;-1.8258,-.1853,0;0,1.6294,0;-.4424,-2.8158,0;-3.5591,-.1886,0;-2.691,-1.6874,0;-1.8258,2.3263,0;1.092,.8148,0;-.6636,-.5886,0;-1.1707,-.9843,0;1.3522,-2.0009,0;1.2612,-1.3642,0;-1.481,-1.7552,0;-1.393,-2.3912,0;.5369,-3.1689,0;1.0413,-2.7716,0;.75,-.7155,0;-4.1724,-2.1225,0;-4.6737,-1.2572,0;-4.8557,-1.9404,0;-2.2227,-3.194,0;-1.7542,-4.0774,0;-2.4302,-3.87,0;.1545,2.1049,0;-3.9925,.0608,0;-.2865,-3.2909,0;
Duplicates	CHEMBL104158_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104158_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104158_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104158_p7.sdf