CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185528 (2527315)

Formula C₁₈H₁₉N₇O₅

MW 413.39

InChIKey JRCJVKHSFRHZPE-GLRFMODMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.09

logP 2.918

PSA 198.34

MR 106.22

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.07668

PM7_Total_Energy_ev -5247.36918

PM7_Electronic_Energy_ev -40185.89325

PM7_Dipole_Debye 6.60323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 418.17

PM7_COSMO_Volue_cubic_ang 456.77

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.4528509538950716

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

SMILES c1cc(ccc1NC(=O)NC(C(=O)O)CCC(=O)N)Oc2c3cc[nH]c3nc(n2)N

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC(=O)N)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2

InChI 1/C18H19N7O5/c19-13(26)6-5-12(16(27)28)23-18(29)22-9-1-3-10(4-2-9)30-15-11-7-8-21-14(11)24-17(20)25-15/h1-4,7-8,12H,5-6H2,(H2,19,26)(H,27,28)(H2,22,23,29)(H3,20,21,24,25)/f/h21-23,27H,19-20H2

InChI_3D 1S/C18H19N7O5/c19-13(26)6-5-12(16(27)28)23-18(29)22-9-1-3-10(4-2-9)30-15-11-7-8-21-14(11)24-17(20)25-15/h1-4,7-8,12H,5-6H2,(H2,19,26)(H,27,28)(H2,22,23,29)(H3,20,21,24,25)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,16,5,6,8,9,7,18,13,10,11,14,12,15,23,22,21,24,25,19,20,26,27,29,28,30/E:(1,2)(3,4)(27,28)/F:1,2,3,4,17,16,5,6,8,9,7,18,13,10,11,14,12,15,23,22,21,24,25,19,20,26,29,27,28,30/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;;s13;s16;s14s17;s10d12;d11s12;s6s10;s12;s13;s8s15;s15s18;d13;d14;d15;s14;s9s11;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s21;s22;s22;s23;s23;s24;s25;s29;/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;-10.4951,1.2021,0;-8.397,3.5681,0;-6.1649,2.7021,0;-9.629,1.7021,0;-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;-10.4951,.2021,0;-5.2989,3.2021,0;-7.031,3.2021,0;-11.3611,1.7021,0;-9.397,3.5681,0;-6.1649,1.7021,0;-7.897,4.4342,0;-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;-9.379,1.2691,0;-9.879,2.1351,0;-8.513,1.7691,0;-9.013,2.6351,0;-7.647,2.2691,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-10.062,-.0479,0;-10.9281,-.0479,0;-5.2989,3.7021,0;-7.031,3.7021,0;-8.147,4.8672,0;

Duplicates CHEMBL5185528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185528.sdf

Formula	C₁₈H₁₉N₇O₅
MW	413.39
InChIKey	JRCJVKHSFRHZPE-GLRFMODMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.09
logP	2.918
PSA	198.34
MR	106.22
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.07668
PM7_Total_Energy_ev	-5247.36918
PM7_Electronic_Energy_ev	-40185.89325
PM7_Dipole_Debye	6.60323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	418.17
PM7_COSMO_Volue_cubic_ang	456.77
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.4528509538950716
OPENEYE_Name	(2~{S})-5-amino-2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1NC(=O)NC(C(=O)O)CCC(=O)N)Oc2c3cc[nH]c3nc(n2)N
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)N)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2
InChI	1/C18H19N7O5/c19-13(26)6-5-12(16(27)28)23-18(29)22-9-1-3-10(4-2-9)30-15-11-7-8-21-14(11)24-17(20)25-15/h1-4,7-8,12H,5-6H2,(H2,19,26)(H,27,28)(H2,22,23,29)(H3,20,21,24,25)/f/h21-23,27H,19-20H2
InChI_3D	1S/C18H19N7O5/c19-13(26)6-5-12(16(27)28)23-18(29)22-9-1-3-10(4-2-9)30-15-11-7-8-21-14(11)24-17(20)25-15/h1-4,7-8,12H,5-6H2,(H2,19,26)(H,27,28)(H2,22,23,29)(H3,20,21,24,25)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,16,5,6,8,9,7,18,13,10,11,14,12,15,23,22,21,24,25,19,20,26,27,29,28,30/E:(1,2)(3,4)(27,28)/F:1,2,3,4,17,16,5,6,8,9,7,18,13,10,11,14,12,15,23,22,21,24,25,19,20,26,29,27,28,30/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;;s13;s16;s14s17;s10d12;d11s12;s6s10;s12;s13;s8s15;s15s18;d13;d14;d15;s14;s9s11;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s21;s22;s22;s23;s23;s24;s25;s29;/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;-10.4951,1.2021,0;-8.397,3.5681,0;-6.1649,2.7021,0;-9.629,1.7021,0;-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;-10.4951,.2021,0;-5.2989,3.2021,0;-7.031,3.2021,0;-11.3611,1.7021,0;-9.397,3.5681,0;-6.1649,1.7021,0;-7.897,4.4342,0;-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;-9.379,1.2691,0;-9.879,2.1351,0;-8.513,1.7691,0;-9.013,2.6351,0;-7.647,2.2691,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-10.062,-.0479,0;-10.9281,-.0479,0;-5.2989,3.7021,0;-7.031,3.7021,0;-8.147,4.8672,0;
Duplicates	CHEMBL5185528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185528.sdf