CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196067_s0_p0 (2538829)

Formula C₁₆H₁₆N₄O₃

MW 312.33

InChIKey UAPRLKYUKPMVAG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

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 -1.1

logP 1.84278

PSA 103.25

MR 84.7258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.72299

PM7_Total_Energy_ev -3810.04554

PM7_Electronic_Energy_ev -26896.35986

PM7_Dipole_Debye 8.55565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 333.27

PM7_COSMO_Volue_cubic_ang 369.3

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 3.627349606250769

OPENEYE_Name (1~{R},3~{S})-1-[[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid

SMILES C(#N)c1cccc(c1)c2nnc(o2)CN3CCCC(C3)C(=O)O

Canonical_SMILES N#Cc1cccc(c1)c1nnc(o1)CN1CCC[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/h21H

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)/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:2,11,3,4,12,13,5,1,14,16,6,7,15,9,8,10,17,19,18,20,23,21,22/rA:39cCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/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;s23;/rC:-3.6709,6.9769,0;-1.2705,8.0954,0;-2.265,7.9898,0;-.6812,7.2811,0;-2.0866,6.2639,0;-2.676,7.0782,0;-1.0862,6.3612,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;-4.6657,6.8756,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;3.2333,.0331,0;-.8111,4.596,0;2.9341,1.7391,0;-1.067,8.5521,0;-2.5581,8.3948,0;-.184,7.3339,0;-2.2922,5.8081,0;-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;.5,3.0104,0;-.5,3.0104,0;3.4266,1.8254,0;

Duplicates CHEMBL5196067_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p0.sdf

Formula	C₁₆H₁₆N₄O₃
MW	312.33
InChIKey	UAPRLKYUKPMVAG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
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	-1.1
logP	1.84278
PSA	103.25
MR	84.7258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.72299
PM7_Total_Energy_ev	-3810.04554
PM7_Electronic_Energy_ev	-26896.35986
PM7_Dipole_Debye	8.55565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	333.27
PM7_COSMO_Volue_cubic_ang	369.3
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	3.627349606250769
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILES	C(#N)c1cccc(c1)c2nnc(o2)CN3CCCC(C3)C(=O)O
Canonical_SMILES	N#Cc1cccc(c1)c1nnc(o1)CN1CCC[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/h21H
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)/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:2,11,3,4,12,13,5,1,14,16,6,7,15,9,8,10,17,19,18,20,23,21,22/rA:39cCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/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;s23;/rC:-3.6709,6.9769,0;-1.2705,8.0954,0;-2.265,7.9898,0;-.6812,7.2811,0;-2.0866,6.2639,0;-2.676,7.0782,0;-1.0862,6.3612,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;-4.6657,6.8756,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;3.2333,.0331,0;-.8111,4.596,0;2.9341,1.7391,0;-1.067,8.5521,0;-2.5581,8.3948,0;-.184,7.3339,0;-2.2922,5.8081,0;-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;.5,3.0104,0;-.5,3.0104,0;3.4266,1.8254,0;
Duplicates	CHEMBL5196067_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196067_s0_p0.sdf