CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185222_p7 (2526988)

Formula C₁₇H₂₀N₃O₅

MW 346.36

InChIKey AVUWKLSEQDUBSC-BVKBOLQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.5725

PSA 95.09

MR 89.4755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.60628

PM7_Total_Energy_ev -4384.32432

PM7_Electronic_Energy_ev -34331.6717

PM7_Dipole_Debye 12.95875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.904

PM7_LUMO_Energy_ev -5.479

PM7_COSMO_Area_square_ang 331.94

PM7_COSMO_Volue_cubic_ang 380.26

PM7_Electron_Affinity_ev 5.479

PM7_Ionization_Energy_ev 12.904

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -9.1915

PM7_Electronigativity_ev 9.1915

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 11.378272356902357

OPENEYE_Name (2~{S},5~{R},6~{R})-5-hydroxy-13-piperidin-1-ium-1-yl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione

SMILES c12c(n3c(n1)COC4C3OCC4O)C(=O)C=C(C2=O)[NH+]5CCCCC5

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH+]1CCCCC1

InChI 1/C17H19N3O5/c21-10-6-9(19-4-2-1-3-5-19)15(23)13-14(10)20-12(18-13)8-24-16-11(22)7-25-17(16)20/h6,11,16-17,22H,1-5,7-8H2/p+1/fC17H20N3O5/h19H/q+1

InChI_3D 1S/C17H19N3O5/c21-10-6-9(19-4-2-1-3-5-19)15(23)13-14(10)20-12(18-13)8-24-16-11(22)7-25-17(16)20/h6,11,16-17,22H,1-5,7-8H2/p+1/t11-,16-,17+/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,4,14,8,7,6,16,3,1,2,5,15,17,18,20,19,22,25,21,23,24/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;s9;s9;s10;s11;;;s14s15;s15;s1d3;s2s3s17;s7s12s13;d5;d6;s8s15;s14s17;s16;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s25;s20;/rC:-1.4316,5.0539,0;-2.4161,4.8783,0;-2.1941,6.481,0;-2.112,3.1732,0;-.7873,4.2891,0;-2.7563,3.938,0;-1.1275,3.3488,0;-2.4716,7.4418,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4752,6.0536,0;-4.1356,6.9611,0;-5.1351,6.994,0;-3.8581,6.0004,0;-1.2944,6.0444,0;-2.8873,5.7603,0;0,2.0104,0;.1971,4.4647,0;-3.7407,3.7624,0;-3.4424,7.6818,0;-4.686,5.4395,0;-4.8949,8.7275,0;-2.2821,2.703,0;-1.9744,7.495,0;-2.4377,7.9406,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9251,6.2719,0;-5.7394,5.6291,0;-4.3238,7.4243,0;-5.6204,7.114,0;-3.7703,5.5081,0;-5.2895,9.0345,0;.3221,2.3928,0;

Duplicates CHEMBL5185222_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p7.sdf

Formula	C₁₇H₂₀N₃O₅
MW	346.36
InChIKey	AVUWKLSEQDUBSC-BVKBOLQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.5725
PSA	95.09
MR	89.4755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.60628
PM7_Total_Energy_ev	-4384.32432
PM7_Electronic_Energy_ev	-34331.6717
PM7_Dipole_Debye	12.95875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.904
PM7_LUMO_Energy_ev	-5.479
PM7_COSMO_Area_square_ang	331.94
PM7_COSMO_Volue_cubic_ang	380.26
PM7_Electron_Affinity_ev	5.479
PM7_Ionization_Energy_ev	12.904
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-9.1915
PM7_Electronigativity_ev	9.1915
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	11.378272356902357
OPENEYE_Name	(2~{S},5~{R},6~{R})-5-hydroxy-13-piperidin-1-ium-1-yl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c12c(n3c(n1)COC4C3OCC4O)C(=O)C=C(C2=O)[NH+]5CCCCC5
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH+]1CCCCC1
InChI	1/C17H19N3O5/c21-10-6-9(19-4-2-1-3-5-19)15(23)13-14(10)20-12(18-13)8-24-16-11(22)7-25-17(16)20/h6,11,16-17,22H,1-5,7-8H2/p+1/fC17H20N3O5/h19H/q+1
InChI_3D	1S/C17H19N3O5/c21-10-6-9(19-4-2-1-3-5-19)15(23)13-14(10)20-12(18-13)8-24-16-11(22)7-25-17(16)20/h6,11,16-17,22H,1-5,7-8H2/p+1/t11-,16-,17+/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,4,14,8,7,6,16,3,1,2,5,15,17,18,20,19,22,25,21,23,24/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;s9;s9;s10;s11;;;s14s15;s15;s1d3;s2s3s17;s7s12s13;d5;d6;s8s15;s14s17;s16;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s25;s20;/rC:-1.4316,5.0539,0;-2.4161,4.8783,0;-2.1941,6.481,0;-2.112,3.1732,0;-.7873,4.2891,0;-2.7563,3.938,0;-1.1275,3.3488,0;-2.4716,7.4418,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4752,6.0536,0;-4.1356,6.9611,0;-5.1351,6.994,0;-3.8581,6.0004,0;-1.2944,6.0444,0;-2.8873,5.7603,0;0,2.0104,0;.1971,4.4647,0;-3.7407,3.7624,0;-3.4424,7.6818,0;-4.686,5.4395,0;-4.8949,8.7275,0;-2.2821,2.703,0;-1.9744,7.495,0;-2.4377,7.9406,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9251,6.2719,0;-5.7394,5.6291,0;-4.3238,7.4243,0;-5.6204,7.114,0;-3.7703,5.5081,0;-5.2895,9.0345,0;.3221,2.3928,0;
Duplicates	CHEMBL5185222_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p7.sdf