CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185794 (2527593)

Formula C₁₆H₁₆N₆O₄

MW 356.34

InChIKey NVQMDZPDMLMHKG-WLLMLGNNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

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 0.04

logP 2.9737

PSA 155.25

MR 93.6983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.47726

PM7_Total_Energy_ev -4479.42615

PM7_Electronic_Energy_ev -31888.62593

PM7_Dipole_Debye 1.92388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 366.35

PM7_COSMO_Volue_cubic_ang 392.15

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.354215561379983

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

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

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

InChI 1/C16H16N6O4/c17-15-21-13-11(5-7-18-13)14(22-15)26-10-3-1-9(2-4-10)20-16(25)19-8-6-12(23)24/h1-5,7H,6,8H2,(H,23,24)(H2,19,20,25)(H3,17,18,21,22)/f/h18-20,23H,17H2

InChI_3D 1S/C16H16N6O4/c17-15-21-13-11(5-7-18-13)14(22-15)26-10-3-1-9(2-4-10)20-16(25)19-8-6-12(23)24/h1-5,7H,6,8H2,(H,23,24)(H2,19,20,25)(H3,17,18,21,22)

AuxInfo 1/1/N:1,2,3,4,5,15,6,16,8,9,7,13,10,11,12,14,20,19,22,21,17,18,23,25,24,26/E:(1,2)(3,4)(23,24)/F:1,2,3,4,5,15,6,16,8,9,7,13,10,11,12,14,20,19,22,21,17,18,25,23,24,26/E:(1,2)(3,4)/rA:42nCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s13;s15;s10d12;d11s12;s6s10;s12;s8s14;s14s16;d13;d14;s13;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s20;s20;s21;s22;s25;/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;-9.629,1.7021,0;-6.1649,2.7021,0;-8.763,2.2021,0;-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;-9.629,.7021,0;-6.1649,1.7021,0;-10.4951,2.2021,0;-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;-8.513,1.7691,0;-9.013,2.6351,0;-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;-10.9281,1.9521,0;

Duplicates CHEMBL5185794

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185794.sdf

Formula	C₁₆H₁₆N₆O₄
MW	356.34
InChIKey	NVQMDZPDMLMHKG-WLLMLGNNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
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	0.04
logP	2.9737
PSA	155.25
MR	93.6983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.47726
PM7_Total_Energy_ev	-4479.42615
PM7_Electronic_Energy_ev	-31888.62593
PM7_Dipole_Debye	1.92388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	366.35
PM7_COSMO_Volue_cubic_ang	392.15
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.354215561379983
OPENEYE_Name	3-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]propanoic acid
SMILES	c1cc(ccc1NC(=O)NCCC(=O)O)Oc2c3cc[nH]c3nc(n2)N
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2)NCCC(=O)O
InChI	1/C16H16N6O4/c17-15-21-13-11(5-7-18-13)14(22-15)26-10-3-1-9(2-4-10)20-16(25)19-8-6-12(23)24/h1-5,7H,6,8H2,(H,23,24)(H2,19,20,25)(H3,17,18,21,22)/f/h18-20,23H,17H2
InChI_3D	1S/C16H16N6O4/c17-15-21-13-11(5-7-18-13)14(22-15)26-10-3-1-9(2-4-10)20-16(25)19-8-6-12(23)24/h1-5,7H,6,8H2,(H,23,24)(H2,19,20,25)(H3,17,18,21,22)
AuxInfo	1/1/N:1,2,3,4,5,15,6,16,8,9,7,13,10,11,12,14,20,19,22,21,17,18,23,25,24,26/E:(1,2)(3,4)(23,24)/F:1,2,3,4,5,15,6,16,8,9,7,13,10,11,12,14,20,19,22,21,17,18,25,23,24,26/E:(1,2)(3,4)/rA:42nCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s13;s15;s10d12;d11s12;s6s10;s12;s8s14;s14s16;d13;d14;s13;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s20;s20;s21;s22;s25;/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;-9.629,1.7021,0;-6.1649,2.7021,0;-8.763,2.2021,0;-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;-9.629,.7021,0;-6.1649,1.7021,0;-10.4951,2.2021,0;-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;-8.513,1.7691,0;-9.013,2.6351,0;-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;-10.9281,1.9521,0;
Duplicates	CHEMBL5185794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185794.sdf