CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193960_s0_p7 (2536519)

Formula C₁₇H₂₂N₄O₅

MW 362.38

InChIKey CKKKMRTWEMXJKK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 2.3659

PSA 125.14

MR 98.3619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.8643

PM7_Total_Energy_ev -4602.93937

PM7_Electronic_Energy_ev -36607.83023

PM7_Dipole_Debye 11.32726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 359.57

PM7_COSMO_Volue_cubic_ang 416.33

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 3.673690020914252

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

SMILES c1c(c(cc(c1OC)OC)N)c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-]

Canonical_SMILES COc1cc(N)c(cc1OC)c1nnc(o1)C[N@@H+]1CCC[C@@H](C1)C(=O)O

InChI 1/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/f/h21H

InChI_3D 1S/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/p+1/t10-/m0/s1

AuxInfo 1/1/N:15,16,10,11,12,1,2,13,17,14,3,4,5,6,8,7,9,21,19,18,20,22,24,25,26,23/E:(22,23)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+NOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;;s9s11s13;;;s8;d7;d8s18;s12s13s17;s4;d9;s7s8;s9;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s20;/rC:-3.9069,5.6,0;-5.3018,4.1595,0;-3.6339,4.638,0;-4.3264,3.9165,0;-4.8823,5.843,0;-5.5847,5.124,0;-2.6636,4.3962,0;-1.2886,3.54,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-4.4586,7.5225,0;-7.2496,4.6463,0;-.6443,2.7752,0;-1.8958,5.0393,0;-1.0456,4.5099,0;0,2.0104,0;-4.0492,2.9557,0;3.2333,.0331,0;-2.2862,3.4652,0;2.9341,1.7391,0;-5.1553,6.8051,0;-6.555,5.3658,0;-3.5591,5.9592,0;-5.648,3.7988,0;-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;-4.0999,7.1741,0;-4.1102,7.8812,0;-4.8173,7.8708,0;-6.8898,4.2991,0;-7.6093,4.9936,0;-7.5968,4.2866,0;-.2619,3.0973,0;-1.0267,2.453,0;-4.396,2.5954,0;-3.5639,2.8355,0;.3221,2.3928,0;

Duplicates CHEMBL5193960_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p7.sdf

Formula	C₁₇H₂₂N₄O₅
MW	362.38
InChIKey	CKKKMRTWEMXJKK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	2.3659
PSA	125.14
MR	98.3619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.8643
PM7_Total_Energy_ev	-4602.93937
PM7_Electronic_Energy_ev	-36607.83023
PM7_Dipole_Debye	11.32726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	359.57
PM7_COSMO_Volue_cubic_ang	416.33
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	3.673690020914252
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(2-amino-4,5-dimethoxy-phenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILES	c1c(c(cc(c1OC)OC)N)c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-]
Canonical_SMILES	COc1cc(N)c(cc1OC)c1nnc(o1)C[N@@H+]1CCC[C@@H](C1)C(=O)O
InChI	1/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/f/h21H
InChI_3D	1S/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/p+1/t10-/m0/s1
AuxInfo	1/1/N:15,16,10,11,12,1,2,13,17,14,3,4,5,6,8,7,9,21,19,18,20,22,24,25,26,23/E:(22,23)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+NOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;;s9s11s13;;;s8;d7;d8s18;s12s13s17;s4;d9;s7s8;s9;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s20;/rC:-3.9069,5.6,0;-5.3018,4.1595,0;-3.6339,4.638,0;-4.3264,3.9165,0;-4.8823,5.843,0;-5.5847,5.124,0;-2.6636,4.3962,0;-1.2886,3.54,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-4.4586,7.5225,0;-7.2496,4.6463,0;-.6443,2.7752,0;-1.8958,5.0393,0;-1.0456,4.5099,0;0,2.0104,0;-4.0492,2.9557,0;3.2333,.0331,0;-2.2862,3.4652,0;2.9341,1.7391,0;-5.1553,6.8051,0;-6.555,5.3658,0;-3.5591,5.9592,0;-5.648,3.7988,0;-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;-4.0999,7.1741,0;-4.1102,7.8812,0;-4.8173,7.8708,0;-6.8898,4.2991,0;-7.6093,4.9936,0;-7.5968,4.2866,0;-.2619,3.0973,0;-1.0267,2.453,0;-4.396,2.5954,0;-3.5639,2.8355,0;.3221,2.3928,0;
Duplicates	CHEMBL5193960_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p7.sdf