CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193763_t0 (2536304)

Formula C₁₇H₁₇N₇O₄

MW 383.37

InChIKey FXFDGYDUVZIJRT-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.78

logP 2.3105

PSA 158.47

MR 98.5464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.40734

PM7_Total_Energy_ev -4797.7475

PM7_Electronic_Energy_ev -40055.55392

PM7_Dipole_Debye 1.81125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 334.74

PM7_COSMO_Volue_cubic_ang 451.56

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 3.8062932106143914

OPENEYE_Name 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-nitrobenzoate

SMILES c1cc(cc(c1)[N+](=O)[O-])C(=O)OCCc2cn(nn2)Cc3cnc(nc3N)C

Canonical_SMILES Cc1ncc(c(n1)N)Cn1nnc(c1)CCOC(=O)c1cccc(c1)[N](=O)O

InChI 1/C17H17N7O4/c1-11-19-8-13(16(18)20-11)9-23-10-14(21-22-23)5-6-28-17(25)12-3-2-4-15(7-12)24(26)27/h2-4,7-8,10H,5-6,9H2,1H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H18N7O4/c1-11-19-8-13(16(18)20-11)9-23-10-14(21-22-23)5-6-28-17(25)12-3-2-4-15(7-12)24(26)27/h2-4,7-8,10H,5-6,9H2,1H3,(H,26,27)(H2,18,19,20)

AuxInfo 1/1/N:14,1,2,3,16,17,4,5,15,6,12,7,8,10,9,11,13,23,18,20,19,21,22,24,26,25,27,28/E:(26,27)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d3s4;d6;s8;;s7;s12;s8;s10;s16;s5d12;s10;d11s12;d19;s6s15s21;s11;s9;s24;d13;d24;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-9.4685,-2.4297,0;-8.4736,-2.5313,0;-9.8773,-1.5114,0;-8.2923,-.8057,0;0,1.0051,0;-2.6459,-.5985,0;-7.8835,-1.724,0;;-9.2913,-.6947,0;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;-6.8891,-1.83,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-9.6981,.2188,0;-10.6926,.3234,0;-6.4837,-2.7441,0;-9.1103,1.0278,0;-6.3002,-1.0218,0;-9.7618,-2.8346,0;-8.2703,-2.9881,0;-10.3747,-1.4606,0;-7.9972,-.4021,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL5193763_t0;CHEMBL5193763_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193763_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193763_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193763_t0.sdf

Formula	C₁₇H₁₇N₇O₄
MW	383.37
InChIKey	FXFDGYDUVZIJRT-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.78
logP	2.3105
PSA	158.47
MR	98.5464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.40734
PM7_Total_Energy_ev	-4797.7475
PM7_Electronic_Energy_ev	-40055.55392
PM7_Dipole_Debye	1.81125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	334.74
PM7_COSMO_Volue_cubic_ang	451.56
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	3.8062932106143914
OPENEYE_Name	2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-nitrobenzoate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C(=O)OCCc2cn(nn2)Cc3cnc(nc3N)C
Canonical_SMILES	Cc1ncc(c(n1)N)Cn1nnc(c1)CCOC(=O)c1cccc(c1)[N](=O)O
InChI	1/C17H17N7O4/c1-11-19-8-13(16(18)20-11)9-23-10-14(21-22-23)5-6-28-17(25)12-3-2-4-15(7-12)24(26)27/h2-4,7-8,10H,5-6,9H2,1H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H18N7O4/c1-11-19-8-13(16(18)20-11)9-23-10-14(21-22-23)5-6-28-17(25)12-3-2-4-15(7-12)24(26)27/h2-4,7-8,10H,5-6,9H2,1H3,(H,26,27)(H2,18,19,20)
AuxInfo	1/1/N:14,1,2,3,16,17,4,5,15,6,12,7,8,10,9,11,13,23,18,20,19,21,22,24,26,25,27,28/E:(26,27)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d3s4;d6;s8;;s7;s12;s8;s10;s16;s5d12;s10;d11s12;d19;s6s15s21;s11;s9;s24;d13;d24;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-9.4685,-2.4297,0;-8.4736,-2.5313,0;-9.8773,-1.5114,0;-8.2923,-.8057,0;0,1.0051,0;-2.6459,-.5985,0;-7.8835,-1.724,0;;-9.2913,-.6947,0;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;-6.8891,-1.83,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-9.6981,.2188,0;-10.6926,.3234,0;-6.4837,-2.7441,0;-9.1103,1.0278,0;-6.3002,-1.0218,0;-9.7618,-2.8346,0;-8.2703,-2.9881,0;-10.3747,-1.4606,0;-7.9972,-.4021,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL5193763_t0;CHEMBL5193763_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193763_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193763_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193763_t0.sdf