CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189821_p7 (2531952)

Formula C₁₄H₁₈N₅O₂

MW 288.33

InChIKey PSTGNVIVAYXMMT-HGIACXEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 0.8308

PSA 94.35

MR 82.2694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.4071

PM7_Total_Energy_ev -3476.90764

PM7_Electronic_Energy_ev -25667.82339

PM7_Dipole_Debye 18.12291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.415

PM7_LUMO_Energy_ev -3.73

PM7_COSMO_Area_square_ang 295.01

PM7_COSMO_Volue_cubic_ang 339.51

PM7_Electron_Affinity_ev 3.73

PM7_Ionization_Energy_ev 12.415

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -8.0725

PM7_Electronigativity_ev 8.0725

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 7.503195883707542

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

SMILES c1cnc2c(n1)c(=O)n(cn2)CC(=O)CC3CCCC[NH2+]3

Canonical_SMILES O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)nccn2

InChI 1/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2/p+1/fC14H18N5O2/h15H/q+1

InChI_3D 1S/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2/p+1/t10-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,2,13,14,5,12,7,3,4,6,18,15,16,17,19,21,20/F:m/rA:39cCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s3;;;s8;s8;s9;s10;s7s12;s7;s1d3;s2d4;s4d5;s11s12;s5s6s14;d6;d7;s1;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s18;s18;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2067,-.998,0;4.9117,-5.4579,0;3.9257,-5.2909,0;5.5538,-4.6913,0;3.5783,-4.3476,0;5.2064,-3.748,0;5.2066,-1.998,0;4.3408,-.4979,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;4.2169,-3.5714,0;3.4748,.0022,0;2.6037,-1.4989,0;6.0728,-.4981,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9064,1.258,0;5.3454,-5.7067,0;4.7429,-5.9286,0;3.9286,-5.7909,0;3.4337,-5.3801,0;5.9861,-4.44,0;5.8759,-5.0737,0;3.1468,-4.6001,0;3.254,-3.9671,0;5.6987,-3.6603,0;5.7066,-1.9981,0;4.7066,-1.9979,0;4.0907,-.9309,0;4.5908,-.0649,0;3.7825,-3.3239,0;4.387,-3.1012,0;

Duplicates CHEMBL5189821_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p7.sdf

Formula	C₁₄H₁₈N₅O₂
MW	288.33
InChIKey	PSTGNVIVAYXMMT-HGIACXEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	0.8308
PSA	94.35
MR	82.2694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.4071
PM7_Total_Energy_ev	-3476.90764
PM7_Electronic_Energy_ev	-25667.82339
PM7_Dipole_Debye	18.12291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.415
PM7_LUMO_Energy_ev	-3.73
PM7_COSMO_Area_square_ang	295.01
PM7_COSMO_Volue_cubic_ang	339.51
PM7_Electron_Affinity_ev	3.73
PM7_Ionization_Energy_ev	12.415
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-8.0725
PM7_Electronigativity_ev	8.0725
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	7.503195883707542
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]pteridin-4-one
SMILES	c1cnc2c(n1)c(=O)n(cn2)CC(=O)CC3CCCC[NH2+]3
Canonical_SMILES	O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)nccn2
InChI	1/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2/p+1/fC14H18N5O2/h15H/q+1
InChI_3D	1S/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2/p+1/t10-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,2,13,14,5,12,7,3,4,6,18,15,16,17,19,21,20/F:m/rA:39cCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s3;;;s8;s8;s9;s10;s7s12;s7;s1d3;s2d4;s4d5;s11s12;s5s6s14;d6;d7;s1;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s18;s18;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2067,-.998,0;4.9117,-5.4579,0;3.9257,-5.2909,0;5.5538,-4.6913,0;3.5783,-4.3476,0;5.2064,-3.748,0;5.2066,-1.998,0;4.3408,-.4979,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;4.2169,-3.5714,0;3.4748,.0022,0;2.6037,-1.4989,0;6.0728,-.4981,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9064,1.258,0;5.3454,-5.7067,0;4.7429,-5.9286,0;3.9286,-5.7909,0;3.4337,-5.3801,0;5.9861,-4.44,0;5.8759,-5.0737,0;3.1468,-4.6001,0;3.254,-3.9671,0;5.6987,-3.6603,0;5.7066,-1.9981,0;4.7066,-1.9979,0;4.0907,-.9309,0;4.5908,-.0649,0;3.7825,-3.3239,0;4.387,-3.1012,0;
Duplicates	CHEMBL5189821_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p7.sdf