CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190026_p0_t1 (2532192)

Formula C₁₇H₁₉N₃O₅

MW 345.35

InChIKey LVHWDZPLEJXLPL-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 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 0.8243

PSA 103.01

MR 85.8608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.85557

PM7_Total_Energy_ev -4377.37104

PM7_Electronic_Energy_ev -33810.03388

PM7_Dipole_Debye 3.93928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 336.84

PM7_COSMO_Volue_cubic_ang 381.37

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.6245

PM7_Electronigativity_ev 5.6245

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 3.6324492191985303

OPENEYE_Name (2~{S},5~{R},6~{R},14~{E})-14-cyclopentylimino-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione

SMILES c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=NC5CCCC5)CC2=O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)/C(=N/C3CCCC3)/CC(=O)c2n1

InChI 1/C17H19N3O5/c21-10-5-9(18-8-3-1-2-4-8)15(23)14-13(10)19-12-7-24-16-11(22)6-25-17(16)20(12)14/h8,11,16-17,22H,1-7H2

InChI_3D 1S/C17H19N3O5/c21-10-5-9(18-8-3-1-2-4-8)15(23)14-13(10)19-12-7-24-16-11(22)6-25-17(16)20(12)14/h8,11,16-17,22H,1-7H2/b18-9+/t11-,16-,17+/m1/s1

AuxInfo 1/0/N:9,10,11,12,8,13,7,14,6,4,16,3,1,2,5,15,17,19,18,20,21,25,22,23,24/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s3;s4s6;;s9;s9;s10;;s11s12;;s13s15;s15;s1d3;w6s14;s2s3s17;d4;d5;s7s15;s13s17;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s25;/rC:-5.333,2.006,0;-4.4192,2.4122,0;-5.5011,3.6153,0;-5.4381,1.0115,0;-3.6105,1.8239,0;-3.7157,.8294,0;-5.8095,4.5665,0;-4.6295,.4232,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-2.5439,5.0997,0;-1.3079,.9519,0;-4.1619,5.1007,0;-3.3525,5.688,0;-3.8535,4.1495,0;-6.0017,2.7496,0;-2.9071,.2411,0;-4.5231,3.4067,0;-6.3519,.6054,0;-2.6967,2.23,0;-5.1399,5.3092,0;-2.8535,4.1488,0;-4.5227,6.9892,0;-6.2512,4.3321,0;-6.1171,4.9607,0;-4.3502,.0086,0;-4.9894,.0761,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-2.2936,5.5326,0;-2.0872,4.896,0;-1.5585,1.3846,0;-4.2656,5.5899,0;-3.0177,6.0594,0;-3.6504,3.6926,0;-4.3679,7.4647,0;

Duplicates CHEMBL5190026_p0_t1;CHEMBL5190026_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t1.sdf

Formula	C₁₇H₁₉N₃O₅
MW	345.35
InChIKey	LVHWDZPLEJXLPL-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	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	0.8243
PSA	103.01
MR	85.8608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.85557
PM7_Total_Energy_ev	-4377.37104
PM7_Electronic_Energy_ev	-33810.03388
PM7_Dipole_Debye	3.93928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	336.84
PM7_COSMO_Volue_cubic_ang	381.37
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.6245
PM7_Electronigativity_ev	5.6245
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	3.6324492191985303
OPENEYE_Name	(2~{S},5~{R},6~{R},14~{E})-14-cyclopentylimino-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione
SMILES	c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=NC5CCCC5)CC2=O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)/C(=N/C3CCCC3)/CC(=O)c2n1
InChI	1/C17H19N3O5/c21-10-5-9(18-8-3-1-2-4-8)15(23)14-13(10)19-12-7-24-16-11(22)6-25-17(16)20(12)14/h8,11,16-17,22H,1-7H2
InChI_3D	1S/C17H19N3O5/c21-10-5-9(18-8-3-1-2-4-8)15(23)14-13(10)19-12-7-24-16-11(22)6-25-17(16)20(12)14/h8,11,16-17,22H,1-7H2/b18-9+/t11-,16-,17+/m1/s1
AuxInfo	1/0/N:9,10,11,12,8,13,7,14,6,4,16,3,1,2,5,15,17,19,18,20,21,25,22,23,24/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s3;s4s6;;s9;s9;s10;;s11s12;;s13s15;s15;s1d3;w6s14;s2s3s17;d4;d5;s7s15;s13s17;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s25;/rC:-5.333,2.006,0;-4.4192,2.4122,0;-5.5011,3.6153,0;-5.4381,1.0115,0;-3.6105,1.8239,0;-3.7157,.8294,0;-5.8095,4.5665,0;-4.6295,.4232,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-2.5439,5.0997,0;-1.3079,.9519,0;-4.1619,5.1007,0;-3.3525,5.688,0;-3.8535,4.1495,0;-6.0017,2.7496,0;-2.9071,.2411,0;-4.5231,3.4067,0;-6.3519,.6054,0;-2.6967,2.23,0;-5.1399,5.3092,0;-2.8535,4.1488,0;-4.5227,6.9892,0;-6.2512,4.3321,0;-6.1171,4.9607,0;-4.3502,.0086,0;-4.9894,.0761,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-2.2936,5.5326,0;-2.0872,4.896,0;-1.5585,1.3846,0;-4.2656,5.5899,0;-3.0177,6.0594,0;-3.6504,3.6926,0;-4.3679,7.4647,0;
Duplicates	CHEMBL5190026_p0_t1;CHEMBL5190026_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t1.sdf