CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190026_p7_t0 (2532193)

Formula C₁₇H₂₀N₃O₅

MW 346.36

InChIKey CIAVAKNGFIUYKC-OFRYVMIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP -0.5595

PSA 107.26

MR 85.7612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.00785

PM7_Total_Energy_ev -4384.24689

PM7_Electronic_Energy_ev -34398.83401

PM7_Dipole_Debye 12.73816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.012

PM7_LUMO_Energy_ev -5.589

PM7_COSMO_Area_square_ang 336.36

PM7_COSMO_Volue_cubic_ang 384.6

PM7_Electron_Affinity_ev 5.589

PM7_Ionization_Energy_ev 13.012

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -9.3005

PM7_Electronigativity_ev 9.3005

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 11.652876229287351

OPENEYE_Name cyclopentyl-[(2~{S},5~{R},6~{R})-5-hydroxy-12,15-dioxo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-trien-14-yl]ammonium

SMILES c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=CC2=O)[NH2+]C5CCCC5

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2c(n1)C(=O)C=C(C2=O)[NH2+]C1CCCC1

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/p+1/fC17H20N3O5/h18H/q+1

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/p+1/t11-,16-,17+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-5.6485,-.9774,0;-5.5433,.0171,0;-7.1262,-.3183,0;-3.926,-1.1595,0;-4.8398,-1.5657,0;-4.6295,.4232,0;-3.8209,-.165,0;-8.1042,-.1098,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-6.9331,2.9849,0;-1.3079,.9519,0;-7.743,1.5842,0;-7.8469,2.5788,0;-6.765,1.3756,0;-6.6267,-1.1847,0;-6.4566,.4244,0;-2.9071,.2411,0;-4.945,-2.5601,0;-4.5243,1.4177,0;-8.4126,.8414,0;-6.2645,2.2414,0;-9.5589,2.216,0;-3.5217,-1.4537,0;-8.122,-.6095,0;-8.5994,-.1791,0;.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;-7.1829,3.4181,0;-6.5284,3.2786,0;-1.5585,1.3846,0;-8.2185,1.739,0;-8.0011,3.0544,0;-6.2678,1.3231,0;-3.1101,.698,0;-9.8932,2.5878,0;-2.704,-.2158,0;

Duplicates CHEMBL5190026_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p7_t0.sdf

Formula	C₁₇H₂₀N₃O₅
MW	346.36
InChIKey	CIAVAKNGFIUYKC-OFRYVMIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	-0.5595
PSA	107.26
MR	85.7612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.00785
PM7_Total_Energy_ev	-4384.24689
PM7_Electronic_Energy_ev	-34398.83401
PM7_Dipole_Debye	12.73816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.012
PM7_LUMO_Energy_ev	-5.589
PM7_COSMO_Area_square_ang	336.36
PM7_COSMO_Volue_cubic_ang	384.6
PM7_Electron_Affinity_ev	5.589
PM7_Ionization_Energy_ev	13.012
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-9.3005
PM7_Electronigativity_ev	9.3005
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	11.652876229287351
OPENEYE_Name	cyclopentyl-[(2~{S},5~{R},6~{R})-5-hydroxy-12,15-dioxo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-trien-14-yl]ammonium
SMILES	c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=CC2=O)[NH2+]C5CCCC5
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2c(n1)C(=O)C=C(C2=O)[NH2+]C1CCCC1
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/p+1/fC17H20N3O5/h18H/q+1
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/p+1/t11-,16-,17+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-5.6485,-.9774,0;-5.5433,.0171,0;-7.1262,-.3183,0;-3.926,-1.1595,0;-4.8398,-1.5657,0;-4.6295,.4232,0;-3.8209,-.165,0;-8.1042,-.1098,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-6.9331,2.9849,0;-1.3079,.9519,0;-7.743,1.5842,0;-7.8469,2.5788,0;-6.765,1.3756,0;-6.6267,-1.1847,0;-6.4566,.4244,0;-2.9071,.2411,0;-4.945,-2.5601,0;-4.5243,1.4177,0;-8.4126,.8414,0;-6.2645,2.2414,0;-9.5589,2.216,0;-3.5217,-1.4537,0;-8.122,-.6095,0;-8.5994,-.1791,0;.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;-7.1829,3.4181,0;-6.5284,3.2786,0;-1.5585,1.3846,0;-8.2185,1.739,0;-8.0011,3.0544,0;-6.2678,1.3231,0;-3.1101,.698,0;-9.8932,2.5878,0;-2.704,-.2158,0;
Duplicates	CHEMBL5190026_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190026_p7_t0.sdf