CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196067_s0_p7 (2538830)

Formula C₁₆H₁₆N₄O₃

MW 312.33

InChIKey UAPRLKYUKPMVAG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 2.05698

PSA 104.45

MR 85.6885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.07435

PM7_Total_Energy_ev -3807.9923

PM7_Electronic_Energy_ev -27271.27276

PM7_Dipole_Debye 12.0426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -2.163

PM7_COSMO_Area_square_ang 330

PM7_COSMO_Volue_cubic_ang 370.77

PM7_Electron_Affinity_ev 2.163

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 6.132

PM7_Global_Hardness_ev 3.066

PM7_Global_Softness_ev 0.32615786040443573

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.7665

PM7_Electrophilicity_ev 4.45897602739726

OPENEYE_Name (1~{R},3~{S})-1-[[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate

SMILES C(#N)c1cccc(c1)c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-]

Canonical_SMILES N#Cc1cccc(c1)c1nnc(o1)C[N@@H+]1CCC[C@@H](C1)C(=O)O

InChI 1/C16H16N4O3/c17-8-11-3-1-4-12(7-11)15-19-18-14(23-15)10-20-6-2-5-13(9-20)16(21)22/h1,3-4,7,13H,2,5-6,9-10H2,(H,21,22)/f/h20H

InChI_3D 1S/C16H16N4O3/c17-8-11-3-1-4-12(7-11)15-19-18-14(23-15)10-20-6-2-5-13(9-20)16(21)22/h1,3-4,7,13H,2,5-6,9-10H2,(H,21,22)/p+1/t13-/m0/s1

AuxInfo 1/1/N:2,11,3,4,12,13,5,1,14,16,6,7,15,9,8,10,17,19,18,20,21,23,22/E:(21,22)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNNN+OOO-HHHHHHHHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;s7;;;;s11;s11;;s10s12s14;s9;t1;d8;d9s18;s13s14s16;d10;s8s9;s10;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s20;/rC:-6.4905,4.0171,0;-5.3754,6.4191,0;-6.0679,5.6976,0;-4.4,6.1761,0;-4.8195,4.4925,0;-5.7949,4.7356,0;-4.1171,5.2115,0;-3.1468,4.9698,0;-1.7718,4.1135,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-7.1861,3.2987,0;-2.379,5.6129,0;-1.5289,5.0835,0;0,2.0104,0;3.2333,.0331,0;-2.7694,4.0388,0;2.9341,1.7391,0;-5.514,6.8995,0;-6.5531,5.8185,0;-4.0538,6.5368,0;-4.683,4.0115,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5196067_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p7.sdf

Formula	C₁₆H₁₆N₄O₃
MW	312.33
InChIKey	UAPRLKYUKPMVAG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	2.05698
PSA	104.45
MR	85.6885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.07435
PM7_Total_Energy_ev	-3807.9923
PM7_Electronic_Energy_ev	-27271.27276
PM7_Dipole_Debye	12.0426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-2.163
PM7_COSMO_Area_square_ang	330
PM7_COSMO_Volue_cubic_ang	370.77
PM7_Electron_Affinity_ev	2.163
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	6.132
PM7_Global_Hardness_ev	3.066
PM7_Global_Softness_ev	0.32615786040443573
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.7665
PM7_Electrophilicity_ev	4.45897602739726
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILES	C(#N)c1cccc(c1)c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-]
Canonical_SMILES	N#Cc1cccc(c1)c1nnc(o1)C[N@@H+]1CCC[C@@H](C1)C(=O)O
InChI	1/C16H16N4O3/c17-8-11-3-1-4-12(7-11)15-19-18-14(23-15)10-20-6-2-5-13(9-20)16(21)22/h1,3-4,7,13H,2,5-6,9-10H2,(H,21,22)/f/h20H
InChI_3D	1S/C16H16N4O3/c17-8-11-3-1-4-12(7-11)15-19-18-14(23-15)10-20-6-2-5-13(9-20)16(21)22/h1,3-4,7,13H,2,5-6,9-10H2,(H,21,22)/p+1/t13-/m0/s1
AuxInfo	1/1/N:2,11,3,4,12,13,5,1,14,16,6,7,15,9,8,10,17,19,18,20,21,23,22/E:(21,22)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNNN+OOO-HHHHHHHHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;s7;;;;s11;s11;;s10s12s14;s9;t1;d8;d9s18;s13s14s16;d10;s8s9;s10;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s20;/rC:-6.4905,4.0171,0;-5.3754,6.4191,0;-6.0679,5.6976,0;-4.4,6.1761,0;-4.8195,4.4925,0;-5.7949,4.7356,0;-4.1171,5.2115,0;-3.1468,4.9698,0;-1.7718,4.1135,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-7.1861,3.2987,0;-2.379,5.6129,0;-1.5289,5.0835,0;0,2.0104,0;3.2333,.0331,0;-2.7694,4.0388,0;2.9341,1.7391,0;-5.514,6.8995,0;-6.5531,5.8185,0;-4.0538,6.5368,0;-4.683,4.0115,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5196067_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p7.sdf