CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192183 (2534549)

Formula C₁₆H₁₃N₅O₂

MW 307.31

InChIKey XYJGRLSPECOLGF-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.9598

PSA 98.45

MR 84.6466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.65207

PM7_Total_Energy_ev -3660.16744

PM7_Electronic_Energy_ev -25681.21637

PM7_Dipole_Debye 2.2971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 343.68

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.9909118313689937

OPENEYE_Name 1-amino-~{N}-(2-furylmethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCc4ccco4

Canonical_SMILES O=C(c1nc(N)c2n(c1)c1ccccc1n2)NCc1ccco1

InChI 1/C16H13N5O2/c17-14-15-20-11-5-1-2-6-13(11)21(15)9-12(19-14)16(22)18-8-10-4-3-7-23-10/h1-7,9H,8H2,(H2,17,19)(H,18,22)/f/h18H,17H2

InChI_3D 1S/C16H13N5O2/c17-14-15-20-11-5-1-2-6-13(11)21(15)9-12(19-14)16(22)18-8-10-4-3-7-23-10/h1-7,9H,8H2,(H2,17,19)(H,18,22)

AuxInfo 1/1/N:1,2,3,6,4,5,7,16,12,10,8,14,9,13,11,15,20,21,18,17,19,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;;s11;d12;s14;s10;s8d11;d13s14;s9s11s12;s13;s15s16;d15;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s20;s20;s21;/rC:;-.3205,-.9605,0;-7.0212,-5.5817,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.1518,-5.0847,0;-7.7597,-4.9075,0;-1.6599,.5538,0;-1.9803,-.4068,0;-6.3534,-4.1036,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-5.6801,-3.3643,0;-2.4768,1.1478,0;-4.9434,.0258,0;-2.9803,-.4033,0;-4.568,1.721,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-7.352,-3.9939,0;.49,.0996,0;.0106,-1.3351,0;-7.0763,-6.0787,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-5.6961,-5.2906,0;-8.2492,-5.0095,0;-3.4989,-1.6252,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;

Duplicates CHEMBL5192183

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192183.sdf

Formula	C₁₆H₁₃N₅O₂
MW	307.31
InChIKey	XYJGRLSPECOLGF-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.9598
PSA	98.45
MR	84.6466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.65207
PM7_Total_Energy_ev	-3660.16744
PM7_Electronic_Energy_ev	-25681.21637
PM7_Dipole_Debye	2.2971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	343.68
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.9909118313689937
OPENEYE_Name	1-amino-~{N}-(2-furylmethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCc4ccco4
Canonical_SMILES	O=C(c1nc(N)c2n(c1)c1ccccc1n2)NCc1ccco1
InChI	1/C16H13N5O2/c17-14-15-20-11-5-1-2-6-13(11)21(15)9-12(19-14)16(22)18-8-10-4-3-7-23-10/h1-7,9H,8H2,(H2,17,19)(H,18,22)/f/h18H,17H2
InChI_3D	1S/C16H13N5O2/c17-14-15-20-11-5-1-2-6-13(11)21(15)9-12(19-14)16(22)18-8-10-4-3-7-23-10/h1-7,9H,8H2,(H2,17,19)(H,18,22)
AuxInfo	1/1/N:1,2,3,6,4,5,7,16,12,10,8,14,9,13,11,15,20,21,18,17,19,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;;s11;d12;s14;s10;s8d11;d13s14;s9s11s12;s13;s15s16;d15;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s20;s20;s21;/rC:;-.3205,-.9605,0;-7.0212,-5.5817,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.1518,-5.0847,0;-7.7597,-4.9075,0;-1.6599,.5538,0;-1.9803,-.4068,0;-6.3534,-4.1036,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-5.6801,-3.3643,0;-2.4768,1.1478,0;-4.9434,.0258,0;-2.9803,-.4033,0;-4.568,1.721,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-7.352,-3.9939,0;.49,.0996,0;.0106,-1.3351,0;-7.0763,-6.0787,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-5.6961,-5.2906,0;-8.2492,-5.0095,0;-3.4989,-1.6252,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL5192183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192183.sdf