CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190026_p0_t0 (2532191)

Formula C₁₇H₁₉N₃O₅

MW 345.35

InChIKey CIAVAKNGFIUYKC-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 3

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 -0.02

logP 0.8576

PSA 102.68

MR 84.5035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.78287

PM7_Total_Energy_ev -4377.61576

PM7_Electronic_Energy_ev -33724.0843

PM7_Dipole_Debye 7.88645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 338.13

PM7_COSMO_Volue_cubic_ang 383.51

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.5818421323630374

OPENEYE_Name (2~{S},5~{R},6~{R})-14-(cyclopentylamino)-5-hydroxy-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(=CC2=O)NC5CCCC5

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C(=CC(=O)c2n1)NC1CCCC1

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/h5,8,11,16-18,22H,1-4,6-7H2

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/h5,8,11,16-18,22H,1-4,6-7H2/t11-,16-,17+/m1/s1

AuxInfo 1/0/N:9,10,11,12,4,13,8,14,7,5,16,3,1,2,6,15,17,20,18,19,21,25,22,23,24/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;s9;s9;s10;;s11s12;;s13s15;s15;s1d3;s2s3s17;s7s14;d5;d6;s8s15;s13s17;s16;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s25;/rC:-5.333,2.006,0;-4.4192,2.4122,0;-5.5011,3.6153,0;-4.6295,.4232,0;-5.4381,1.0115,0;-3.6105,1.8239,0;-3.7157,.8294,0;-5.8095,4.5665,0;;.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;-4.5231,3.4067,0;-2.9071,.2411,0;-6.3519,.6054,0;-2.6967,2.23,0;-5.1399,5.3092,0;-2.8535,4.1488,0;-4.5227,6.9892,0;-4.6821,-.074,0;-6.2512,4.3321,0;-6.1171,4.9607,0;.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;-2.9596,-.2561,0;-4.3679,7.4647,0;

Duplicates CHEMBL5190026_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t0.sdf

Formula	C₁₇H₁₉N₃O₅
MW	345.35
InChIKey	CIAVAKNGFIUYKC-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	3
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	-0.02
logP	0.8576
PSA	102.68
MR	84.5035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.78287
PM7_Total_Energy_ev	-4377.61576
PM7_Electronic_Energy_ev	-33724.0843
PM7_Dipole_Debye	7.88645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	338.13
PM7_COSMO_Volue_cubic_ang	383.51
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.5818421323630374
OPENEYE_Name	(2~{S},5~{R},6~{R})-14-(cyclopentylamino)-5-hydroxy-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(=CC2=O)NC5CCCC5
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C(=CC(=O)c2n1)NC1CCCC1
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/h5,8,11,16-18,22H,1-4,6-7H2
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/h5,8,11,16-18,22H,1-4,6-7H2/t11-,16-,17+/m1/s1
AuxInfo	1/0/N:9,10,11,12,4,13,8,14,7,5,16,3,1,2,6,15,17,20,18,19,21,25,22,23,24/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;s9;s9;s10;;s11s12;;s13s15;s15;s1d3;s2s3s17;s7s14;d5;d6;s8s15;s13s17;s16;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s25;/rC:-5.333,2.006,0;-4.4192,2.4122,0;-5.5011,3.6153,0;-4.6295,.4232,0;-5.4381,1.0115,0;-3.6105,1.8239,0;-3.7157,.8294,0;-5.8095,4.5665,0;;.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;-4.5231,3.4067,0;-2.9071,.2411,0;-6.3519,.6054,0;-2.6967,2.23,0;-5.1399,5.3092,0;-2.8535,4.1488,0;-4.5227,6.9892,0;-4.6821,-.074,0;-6.2512,4.3321,0;-6.1171,4.9607,0;.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;-2.9596,-.2561,0;-4.3679,7.4647,0;
Duplicates	CHEMBL5190026_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p0_t0.sdf