CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185222_p0 (2526987)

Formula C₁₇H₁₉N₃O₅

MW 345.35

InChIKey AVUWKLSEQDUBSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.3583

PSA 93.89

MR 88.5128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.92292

PM7_Total_Energy_ev -4377.23722

PM7_Electronic_Energy_ev -33718.18896

PM7_Dipole_Debye 2.69833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -1.389

PM7_COSMO_Area_square_ang 331.6

PM7_COSMO_Volue_cubic_ang 378.27

PM7_Electron_Affinity_ev 1.389

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 3.435735352112676

OPENEYE_Name (2~{S},5~{R},6~{R})-5-hydroxy-13-(1-piperidyl)-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)N5CCCCC5

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)N1CCCCC1

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

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/t11-,16-,17+/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;/rC:-.866,4.5104,0;0,5.0104,0;-1.2024,6.0931,0;.866,3.5104,0;-.866,3.5104,0;.866,4.5104,0;0,3.0104,0;-1.6092,7.0066,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5823,7.8802,0;-.0269,7.7111,0;.7163,8.3802,0;.3799,6.7976,0;-1.6092,5.1795,0;-.2079,5.9885,0;0,2.0104,0;-1.7321,3.0104,0;1.732,5.0104,0;-1.0214,7.8156,0;1.3744,6.9021,0;-.5842,9.5512,0;1.299,3.2604,0;-2.0237,6.727,0;-1.9565,7.3663,0;.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;1.7857,8.337,0;2.0578,7.7257,0;-.1814,8.1866,0;1.0102,8.7847,0;.6299,6.3646,0;-.4803,10.0403,0;

Duplicates CHEMBL5185222_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p0.sdf

Formula	C₁₇H₁₉N₃O₅
MW	345.35
InChIKey	AVUWKLSEQDUBSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.3583
PSA	93.89
MR	88.5128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.92292
PM7_Total_Energy_ev	-4377.23722
PM7_Electronic_Energy_ev	-33718.18896
PM7_Dipole_Debye	2.69833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-1.389
PM7_COSMO_Area_square_ang	331.6
PM7_COSMO_Volue_cubic_ang	378.27
PM7_Electron_Affinity_ev	1.389
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	3.435735352112676
OPENEYE_Name	(2~{S},5~{R},6~{R})-5-hydroxy-13-(1-piperidyl)-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)N5CCCCC5
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)N1CCCCC1
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
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/t11-,16-,17+/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;/rC:-.866,4.5104,0;0,5.0104,0;-1.2024,6.0931,0;.866,3.5104,0;-.866,3.5104,0;.866,4.5104,0;0,3.0104,0;-1.6092,7.0066,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5823,7.8802,0;-.0269,7.7111,0;.7163,8.3802,0;.3799,6.7976,0;-1.6092,5.1795,0;-.2079,5.9885,0;0,2.0104,0;-1.7321,3.0104,0;1.732,5.0104,0;-1.0214,7.8156,0;1.3744,6.9021,0;-.5842,9.5512,0;1.299,3.2604,0;-2.0237,6.727,0;-1.9565,7.3663,0;.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;1.7857,8.337,0;2.0578,7.7257,0;-.1814,8.1866,0;1.0102,8.7847,0;.6299,6.3646,0;-.4803,10.0403,0;
Duplicates	CHEMBL5185222_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185222_p0.sdf