CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198679_p7 (2541601)

Formula C₁₄H₁₆N₃O₅

MW 306.3

InChIKey PMGXGSABCPBSMZ-KZLLNZHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

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 -1.18

logP -1.921

PSA 95.09

MR 73.5485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.31719

PM7_Total_Energy_ev -3961.20181

PM7_Electronic_Energy_ev -28648.88591

PM7_Dipole_Debye 14.87869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.007

PM7_LUMO_Energy_ev -5.689

PM7_COSMO_Area_square_ang 296.89

PM7_COSMO_Volue_cubic_ang 334.02

PM7_Electron_Affinity_ev 5.689

PM7_Ionization_Energy_ev 13.007

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -9.348

PM7_Electronigativity_ev 9.348

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 11.94111833834381

OPENEYE_Name [(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-13-yl]-dimethyl-ammonium

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

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

InChI 1/C14H15N3O5/c1-16(2)6-3-7(18)11-10(12(6)20)15-9-5-21-13-8(19)4-22-14(13)17(9)11/h3,8,13-14,19H,4-5H2,1-2H3/p+1/fC14H16N3O5/h16H/q+1

InChI_3D 1S/C14H15N3O5/c1-16(2)6-3-7(18)11-10(12(6)20)15-9-5-21-13-8(19)4-22-14(13)17(9)11/h3,8,13-14,19H,4-5H2,1-2H3/p+1/t8-,13-,14+/m1/s1

AuxInfo 1/1/N:13,14,4,9,8,7,6,11,3,1,2,5,10,12,15,17,16,19,22,18,20,21/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;;s9s10;s10;;;s1d3;s2s3s12;s7s13s14;d5;d6;s8s10;s9s12;s11;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s22;s17;/rC:;-.309,-.9511,0;1.309,-.9511,0;-1.9563,-.4158,0;-.6691,.7431,0;-1.2872,-1.159,0;-1.6473,.5352,0;2.2226,-1.3578,0;.4354,-4.1425,0;1.5181,-2.9401,0;1.4135,-3.9346,0;.6045,-2.5334,0;-1.5733,1.9475,0;-3.0596,.6092,0;1,0,0;.5,-1.5388,0;-2.3164,1.2784,0;-.3601,1.6942,0;-1.5962,-2.11,0;2.3271,-2.3523,0;-.0646,-3.2765,0;3.1635,-3.9346,0;-2.4454,-.5198,0;2.3435,-.8726,0;2.7213,-1.3927,0;.5899,-4.6181,0;-.0214,-4.3459,0;1.9511,-3.1901,0;1.4658,-4.4319,0;.129,-2.3789,0;-1.2387,1.5759,0;-1.2017,2.2821,0;-1.9078,2.3191,0;-3.3941,.9808,0;-2.725,.2377,0;-3.4311,.2747,0;3.4135,-4.3676,0;-2.651,1.65,0;

Duplicates CHEMBL5198679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p7.sdf

Formula	C₁₄H₁₆N₃O₅
MW	306.3
InChIKey	PMGXGSABCPBSMZ-KZLLNZHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
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	-1.18
logP	-1.921
PSA	95.09
MR	73.5485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.31719
PM7_Total_Energy_ev	-3961.20181
PM7_Electronic_Energy_ev	-28648.88591
PM7_Dipole_Debye	14.87869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.007
PM7_LUMO_Energy_ev	-5.689
PM7_COSMO_Area_square_ang	296.89
PM7_COSMO_Volue_cubic_ang	334.02
PM7_Electron_Affinity_ev	5.689
PM7_Ionization_Energy_ev	13.007
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-9.348
PM7_Electronigativity_ev	9.348
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	11.94111833834381
OPENEYE_Name	[(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-13-yl]-dimethyl-ammonium
SMILES	c12c(n3c(n1)COC4C3OCC4O)C(=O)C=C(C2=O)[NH+](C)C
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH+](C)C
InChI	1/C14H15N3O5/c1-16(2)6-3-7(18)11-10(12(6)20)15-9-5-21-13-8(19)4-22-14(13)17(9)11/h3,8,13-14,19H,4-5H2,1-2H3/p+1/fC14H16N3O5/h16H/q+1
InChI_3D	1S/C14H15N3O5/c1-16(2)6-3-7(18)11-10(12(6)20)15-9-5-21-13-8(19)4-22-14(13)17(9)11/h3,8,13-14,19H,4-5H2,1-2H3/p+1/t8-,13-,14+/m1/s1
AuxInfo	1/1/N:13,14,4,9,8,7,6,11,3,1,2,5,10,12,15,17,16,19,22,18,20,21/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;;s9s10;s10;;;s1d3;s2s3s12;s7s13s14;d5;d6;s8s10;s9s12;s11;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s22;s17;/rC:;-.309,-.9511,0;1.309,-.9511,0;-1.9563,-.4158,0;-.6691,.7431,0;-1.2872,-1.159,0;-1.6473,.5352,0;2.2226,-1.3578,0;.4354,-4.1425,0;1.5181,-2.9401,0;1.4135,-3.9346,0;.6045,-2.5334,0;-1.5733,1.9475,0;-3.0596,.6092,0;1,0,0;.5,-1.5388,0;-2.3164,1.2784,0;-.3601,1.6942,0;-1.5962,-2.11,0;2.3271,-2.3523,0;-.0646,-3.2765,0;3.1635,-3.9346,0;-2.4454,-.5198,0;2.3435,-.8726,0;2.7213,-1.3927,0;.5899,-4.6181,0;-.0214,-4.3459,0;1.9511,-3.1901,0;1.4658,-4.4319,0;.129,-2.3789,0;-1.2387,1.5759,0;-1.2017,2.2821,0;-1.9078,2.3191,0;-3.3941,.9808,0;-2.725,.2377,0;-3.4311,.2747,0;3.4135,-4.3676,0;-2.651,1.65,0;
Duplicates	CHEMBL5198679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p7.sdf