CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198679_p0 (2541600)

Formula C₁₄H₁₅N₃O₅

MW 305.29

InChIKey PMGXGSABCPBSMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

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 -1.18

logP -0.5039

PSA 93.89

MR 72.2908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.33616

PM7_Total_Energy_ev -3954.44731

PM7_Electronic_Energy_ev -28137.09021

PM7_Dipole_Debye 2.59577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 294.68

PM7_COSMO_Volue_cubic_ang 327.17

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.3581407202216065

OPENEYE_Name (2~{S},5~{R},6~{R})-13-(dimethylamino)-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=C(C2=O)N(C)C

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

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/t8-,13-,14+/m1/s1

AuxInfo 1/0/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)/rA:37cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/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;/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;-3.2946,1.0705,0;-2.0074,2.2294,0;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;-3.1906,.5814,0;-3.7836,.9665,0;-3.3985,1.5595,0;-2.4829,2.3839,0;-1.5319,2.0749,0;-1.8529,2.705,0;3.4135,-4.3676,0;

Duplicates CHEMBL5198679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p0.sdf

Formula	C₁₄H₁₅N₃O₅
MW	305.29
InChIKey	PMGXGSABCPBSMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
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	-1.18
logP	-0.5039
PSA	93.89
MR	72.2908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.33616
PM7_Total_Energy_ev	-3954.44731
PM7_Electronic_Energy_ev	-28137.09021
PM7_Dipole_Debye	2.59577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	294.68
PM7_COSMO_Volue_cubic_ang	327.17
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.3581407202216065
OPENEYE_Name	(2~{S},5~{R},6~{R})-13-(dimethylamino)-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=C(C2=O)N(C)C
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)N(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
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/t8-,13-,14+/m1/s1
AuxInfo	1/0/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)/rA:37cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/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;/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;-3.2946,1.0705,0;-2.0074,2.2294,0;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;-3.1906,.5814,0;-3.7836,.9665,0;-3.3985,1.5595,0;-2.4829,2.3839,0;-1.5319,2.0749,0;-1.8529,2.705,0;3.4135,-4.3676,0;
Duplicates	CHEMBL5198679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198679_p0.sdf