CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198990 (2541943)

Formula C₁₅H₁₄N₆O₄

MW 342.31

InChIKey QYMUJFWDEDCLCI-KDNSIYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.5836

PSA 155.25

MR 88.8913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.9116

PM7_Total_Energy_ev -4329.27838

PM7_Electronic_Energy_ev -29955.92668

PM7_Dipole_Debye 2.79999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 348.06

PM7_COSMO_Volue_cubic_ang 370.55

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.3101146412176856

OPENEYE_Name 2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]acetic acid

SMILES c1cc(ccc1NC(=O)NCC(=O)O)Oc2c3cc[nH]c3nc(n2)N

Canonical_SMILES O=C(Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2)NCC(=O)O

InChI 1/C15H14N6O4/c16-14-20-12-10(5-6-17-12)13(21-14)25-9-3-1-8(2-4-9)19-15(24)18-7-11(22)23/h1-6H,7H2,(H,22,23)(H2,18,19,24)(H3,16,17,20,21)/f/h17-19,22H,16H2

InChI_3D 1S/C15H14N6O4/c16-14-20-12-10(5-6-17-12)13(21-14)25-9-3-1-8(2-4-9)19-15(24)18-7-11(22)23/h1-6H,7H2,(H,22,23)(H2,18,19,24)(H3,16,17,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,15,8,9,7,13,10,11,12,14,19,18,21,20,16,17,22,24,23,25/E:(1,2)(3,4)(22,23)/F:1,2,3,4,5,6,15,8,9,7,13,10,11,12,14,19,18,21,20,16,17,24,22,23,25/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s13;s10d12;d11s12;s6s10;s12;s8s14;s14s15;d13;d14;s13;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s18;s19;s19;s20;s21;s24;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.763,2.2021,0;-6.1649,2.7021,0;-7.897,2.7021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-7.031,3.2021,0;-8.763,1.2021,0;-6.1649,1.7021,0;-9.629,2.7021,0;-1.8258,1.1969,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-7.647,2.2691,0;-8.147,3.1351,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.2989,3.7021,0;-7.031,3.7021,0;-10.062,2.4521,0;

Duplicates CHEMBL5198990

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198990.sdf

Formula	C₁₅H₁₄N₆O₄
MW	342.31
InChIKey	QYMUJFWDEDCLCI-KDNSIYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.5836
PSA	155.25
MR	88.8913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.9116
PM7_Total_Energy_ev	-4329.27838
PM7_Electronic_Energy_ev	-29955.92668
PM7_Dipole_Debye	2.79999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	348.06
PM7_COSMO_Volue_cubic_ang	370.55
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.3101146412176856
OPENEYE_Name	2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]acetic acid
SMILES	c1cc(ccc1NC(=O)NCC(=O)O)Oc2c3cc[nH]c3nc(n2)N
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2)NCC(=O)O
InChI	1/C15H14N6O4/c16-14-20-12-10(5-6-17-12)13(21-14)25-9-3-1-8(2-4-9)19-15(24)18-7-11(22)23/h1-6H,7H2,(H,22,23)(H2,18,19,24)(H3,16,17,20,21)/f/h17-19,22H,16H2
InChI_3D	1S/C15H14N6O4/c16-14-20-12-10(5-6-17-12)13(21-14)25-9-3-1-8(2-4-9)19-15(24)18-7-11(22)23/h1-6H,7H2,(H,22,23)(H2,18,19,24)(H3,16,17,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,15,8,9,7,13,10,11,12,14,19,18,21,20,16,17,22,24,23,25/E:(1,2)(3,4)(22,23)/F:1,2,3,4,5,6,15,8,9,7,13,10,11,12,14,19,18,21,20,16,17,24,22,23,25/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s13;s10d12;d11s12;s6s10;s12;s8s14;s14s15;d13;d14;s13;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s18;s19;s19;s20;s21;s24;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.763,2.2021,0;-6.1649,2.7021,0;-7.897,2.7021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-7.031,3.2021,0;-8.763,1.2021,0;-6.1649,1.7021,0;-9.629,2.7021,0;-1.8258,1.1969,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-7.647,2.2691,0;-8.147,3.1351,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.2989,3.7021,0;-7.031,3.7021,0;-10.062,2.4521,0;
Duplicates	CHEMBL5198990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198990.sdf