CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198720_p7 (2541645)

Formula C₁₆H₂₀N₃O₂

MW 286.35

InChIKey GTZINSZEAPOKHX-MQWBMJRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.0408

PSA 68.57

MR 86.6794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.23405

PM7_Total_Energy_ev -3378.2879

PM7_Electronic_Energy_ev -25502.02711

PM7_Dipole_Debye 17.07996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -3.565

PM7_COSMO_Area_square_ang 301.3

PM7_COSMO_Volue_cubic_ang 350.81

PM7_Electron_Affinity_ev 3.565

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -7.5785

PM7_Electronigativity_ev 7.5785

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 7.155059455587392

OPENEYE_Name 3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3CCCC[NH2+]3

Canonical_SMILES O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)cccc2

InChI 1/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2/p+1/fC16H20N3O2/h17H/q+1

InChI_3D 1S/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,10,11,12,3,4,13,15,16,7,14,9,5,6,8,18,17,19,21,20/F:m/rA:41cCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s12;s9s14;s9;s6d7;s13s14;s7s8s16;d8;d9;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9288,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;3.7826,-3.3238,0;4.3872,-3.1011,0;

Duplicates CHEMBL5198720_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p7.sdf

Formula	C₁₆H₂₀N₃O₂
MW	286.35
InChIKey	GTZINSZEAPOKHX-MQWBMJRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.0408
PSA	68.57
MR	86.6794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.23405
PM7_Total_Energy_ev	-3378.2879
PM7_Electronic_Energy_ev	-25502.02711
PM7_Dipole_Debye	17.07996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-3.565
PM7_COSMO_Area_square_ang	301.3
PM7_COSMO_Volue_cubic_ang	350.81
PM7_Electron_Affinity_ev	3.565
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-7.5785
PM7_Electronigativity_ev	7.5785
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	7.155059455587392
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3CCCC[NH2+]3
Canonical_SMILES	O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)cccc2
InChI	1/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2/p+1/fC16H20N3O2/h17H/q+1
InChI_3D	1S/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,10,11,12,3,4,13,15,16,7,14,9,5,6,8,18,17,19,21,20/F:m/rA:41cCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s12;s9s14;s9;s6d7;s13s14;s7s8s16;d8;d9;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9288,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;3.7826,-3.3238,0;4.3872,-3.1011,0;
Duplicates	CHEMBL5198720_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p7.sdf