CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195451 (2538171)

Formula C₁₇H₁₇N₅O₄

MW 355.35

InChIKey VSHTZBSVHRGBDT-AMNFSARWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 3.18

PSA 143.22

MR 95.3146

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.57967

PM7_Total_Energy_ev -4429.60345

PM7_Electronic_Energy_ev -31145.23597

PM7_Dipole_Debye 4.80365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 373.1

PM7_COSMO_Volue_cubic_ang 402

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.3436869859700047

OPENEYE_Name 5-[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]anilino]-5-oxo-pentanoic acid

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

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

InChI 1/C17H17N5O4/c18-17-21-15-12(8-9-19-15)16(22-17)26-11-6-4-10(5-7-11)20-13(23)2-1-3-14(24)25/h4-9H,1-3H2,(H,20,23)(H,24,25)(H3,18,19,21,22)/f/h19-20,24H,18H2

InChI_3D 1S/C17H17N5O4/c18-17-21-15-12(8-9-19-15)16(22-17)26-11-6-4-10(5-7-11)20-13(23)2-1-3-14(24)25/h4-9H,1-3H2,(H,20,23)(H,24,25)(H3,18,19,21,22)

AuxInfo 1/1/N:17,15,16,1,2,3,4,5,6,8,9,7,13,14,10,11,12,21,20,22,18,19,23,24,25,26/E:(4,5)(6,7)(24,25)/F:17,15,16,1,2,3,4,5,6,8,9,7,13,14,10,11,12,21,20,22,18,19,23,25,24,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s13;s14;s15s16;s10d12;d11s12;s6s10;s12;s8s13;d13;d14;s14;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s20;s21;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;-5.2989,4.2021,0;-8.763,6.2021,0;-6.1649,4.7021,0;-7.897,5.7021,0;-7.031,5.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-4.4329,4.7021,0;-9.629,5.7021,0;-8.763,7.2021,0;-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;-5.9149,5.1351,0;-6.4149,4.2691,0;-8.147,5.2691,0;-7.647,6.1351,0;-6.781,5.6351,0;-7.281,4.7691,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.7319,2.9521,0;-9.196,7.4521,0;

Duplicates CHEMBL5195451

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195451.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195451.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195451.sdf

Formula	C₁₇H₁₇N₅O₄
MW	355.35
InChIKey	VSHTZBSVHRGBDT-AMNFSARWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	3.18
PSA	143.22
MR	95.3146
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.57967
PM7_Total_Energy_ev	-4429.60345
PM7_Electronic_Energy_ev	-31145.23597
PM7_Dipole_Debye	4.80365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	373.1
PM7_COSMO_Volue_cubic_ang	402
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.3436869859700047
OPENEYE_Name	5-[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]anilino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1NC(=O)CCCC(=O)O)Oc2c3cc[nH]c3nc(n2)N
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2)CCCC(=O)O
InChI	1/C17H17N5O4/c18-17-21-15-12(8-9-19-15)16(22-17)26-11-6-4-10(5-7-11)20-13(23)2-1-3-14(24)25/h4-9H,1-3H2,(H,20,23)(H,24,25)(H3,18,19,21,22)/f/h19-20,24H,18H2
InChI_3D	1S/C17H17N5O4/c18-17-21-15-12(8-9-19-15)16(22-17)26-11-6-4-10(5-7-11)20-13(23)2-1-3-14(24)25/h4-9H,1-3H2,(H,20,23)(H,24,25)(H3,18,19,21,22)
AuxInfo	1/1/N:17,15,16,1,2,3,4,5,6,8,9,7,13,14,10,11,12,21,20,22,18,19,23,24,25,26/E:(4,5)(6,7)(24,25)/F:17,15,16,1,2,3,4,5,6,8,9,7,13,14,10,11,12,21,20,22,18,19,23,25,24,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s13;s14;s15s16;s10d12;d11s12;s6s10;s12;s8s13;d13;d14;s14;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s20;s21;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;-5.2989,4.2021,0;-8.763,6.2021,0;-6.1649,4.7021,0;-7.897,5.7021,0;-7.031,5.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-4.4329,4.7021,0;-9.629,5.7021,0;-8.763,7.2021,0;-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;-5.9149,5.1351,0;-6.4149,4.2691,0;-8.147,5.2691,0;-7.647,6.1351,0;-6.781,5.6351,0;-7.281,4.7691,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.7319,2.9521,0;-9.196,7.4521,0;
Duplicates	CHEMBL5195451
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195451.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195451.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195451.sdf