CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199981_s0_p7 (2542976)

Formula C₁₅H₁₇N₃O₅

MW 319.32

InChIKey AVEKZCPBKVYYRQ-GPQMBLKYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP 1.5965

PSA 121.12

MR 85.0195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.67042

PM7_Total_Energy_ev -4103.93977

PM7_Electronic_Energy_ev -29155.32749

PM7_Dipole_Debye 13.87686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 323.57

PM7_COSMO_Volue_cubic_ang 363.56

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 6.405

PM7_Global_Hardness_ev 3.2025

PM7_Global_Softness_ev 0.312256049960968

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.800625

PM7_Electrophilicity_ev 3.7862139344262293

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

SMILES c1cc(cc(c1c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-])O)O

Canonical_SMILES OC(=O)[C@H]1CCC[N@H+](C1)Cc1nnc(o1)c1ccc(cc1O)O

InChI 1/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/f/h18H

InChI_3D 1S/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/p+1/t9-/m0/s1

AuxInfo 1/1/N:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,19,23,20/E:(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+OOOOO-HHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;d9;s7s8;s5;s6;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s18;/rC:-4.3915,6.1786,0;-5.3619,6.4204,0;-5.7863,4.738,0;-4.1171,5.2115,0;-6.0606,5.705,0;-4.8131,4.4863,0;-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;-2.379,5.6129,0;-1.5289,5.0835,0;0,2.0104,0;3.2333,.0331,0;-2.7694,4.0388,0;-7.0299,5.951,0;-4.5402,3.5243,0;2.9341,1.7391,0;-4.0437,6.5378,0;-5.4983,6.9014,0;-6.1357,4.3803,0;-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;-7.3787,5.5929,0;-4.0554,3.402,0;.3221,2.3928,0;

Duplicates CHEMBL5199981_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.sdf

Formula	C₁₅H₁₇N₃O₅
MW	319.32
InChIKey	AVEKZCPBKVYYRQ-GPQMBLKYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	1.5965
PSA	121.12
MR	85.0195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.67042
PM7_Total_Energy_ev	-4103.93977
PM7_Electronic_Energy_ev	-29155.32749
PM7_Dipole_Debye	13.87686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	323.57
PM7_COSMO_Volue_cubic_ang	363.56
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	6.405
PM7_Global_Hardness_ev	3.2025
PM7_Global_Softness_ev	0.312256049960968
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.800625
PM7_Electrophilicity_ev	3.7862139344262293
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(2,4-dihydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILES	c1cc(cc(c1c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-])O)O
Canonical_SMILES	OC(=O)[C@H]1CCC[N@H+](C1)Cc1nnc(o1)c1ccc(cc1O)O
InChI	1/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/f/h18H
InChI_3D	1S/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/p+1/t9-/m0/s1
AuxInfo	1/1/N:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,19,23,20/E:(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+OOOOO-HHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;d9;s7s8;s5;s6;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s18;/rC:-4.3915,6.1786,0;-5.3619,6.4204,0;-5.7863,4.738,0;-4.1171,5.2115,0;-6.0606,5.705,0;-4.8131,4.4863,0;-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;-2.379,5.6129,0;-1.5289,5.0835,0;0,2.0104,0;3.2333,.0331,0;-2.7694,4.0388,0;-7.0299,5.951,0;-4.5402,3.5243,0;2.9341,1.7391,0;-4.0437,6.5378,0;-5.4983,6.9014,0;-6.1357,4.3803,0;-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;-7.3787,5.5929,0;-4.0554,3.402,0;.3221,2.3928,0;
Duplicates	CHEMBL5199981_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.sdf