CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185998 (2527818)

Formula C₁₄H₁₅N₅O₂

MW 285.3

InChIKey URHVWVKNDKNOHD-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.549

PSA 105.54

MR 78.6694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.716

PM7_Total_Energy_ev -3442.68556

PM7_Electronic_Energy_ev -23602.48098

PM7_Dipole_Debye 4.00456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 306.02

PM7_COSMO_Volue_cubic_ang 326.74

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.0388683477923086

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

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

Canonical_SMILES OCCCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2

InChI 1/C14H15N5O2/c15-12-13-18-9-4-1-2-5-11(9)19(13)8-10(17-12)14(21)16-6-3-7-20/h1-2,4-5,8,20H,3,6-7H2,(H2,15,17)(H,16,21)/f/h16H,15H2

InChI_3D 1S/C14H15N5O2/c15-12-13-18-9-4-1-2-5-11(9)19(13)8-10(17-12)14(21)16-6-3-7-20/h1-2,4-5,8,20H,3,6-7H2,(H2,15,17)(H,16,21)

AuxInfo 1/1/N:1,2,12,3,4,13,14,8,5,10,6,9,7,11,18,19,16,15,17,21,20/F:m/rA:36nCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d8;s10;;s12;s12;s5d7;d9s10;s6s7s8;s9;s11s13;d11;s14;s1;s2;s3;s4;s8;s12;s12;s13;s13;s14;s14;s18;s18;s19;s21;/rC:;-.3205,-.9605,0;-.6715,.7607,0;-1.3124,-1.1604,0;-1.6599,.5538,0;-1.9803,-.4068,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-6.3534,-4.1036,0;-5.6801,-3.3643,0;-7.0268,-4.8429,0;-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;-7.7001,-5.5823,0;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-3.4989,-1.6252,0;-5.9838,-4.4403,0;-6.7231,-3.767,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-6.6571,-5.1796,0;-7.3964,-4.5063,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;-7.5484,-6.0587,0;

Duplicates CHEMBL5185998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185998.sdf

Formula	C₁₄H₁₅N₅O₂
MW	285.3
InChIKey	URHVWVKNDKNOHD-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.549
PSA	105.54
MR	78.6694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.716
PM7_Total_Energy_ev	-3442.68556
PM7_Electronic_Energy_ev	-23602.48098
PM7_Dipole_Debye	4.00456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	306.02
PM7_COSMO_Volue_cubic_ang	326.74
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.0388683477923086
OPENEYE_Name	1-amino-~{N}-(3-hydroxypropyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCCO
Canonical_SMILES	OCCCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C14H15N5O2/c15-12-13-18-9-4-1-2-5-11(9)19(13)8-10(17-12)14(21)16-6-3-7-20/h1-2,4-5,8,20H,3,6-7H2,(H2,15,17)(H,16,21)/f/h16H,15H2
InChI_3D	1S/C14H15N5O2/c15-12-13-18-9-4-1-2-5-11(9)19(13)8-10(17-12)14(21)16-6-3-7-20/h1-2,4-5,8,20H,3,6-7H2,(H2,15,17)(H,16,21)
AuxInfo	1/1/N:1,2,12,3,4,13,14,8,5,10,6,9,7,11,18,19,16,15,17,21,20/F:m/rA:36nCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d8;s10;;s12;s12;s5d7;d9s10;s6s7s8;s9;s11s13;d11;s14;s1;s2;s3;s4;s8;s12;s12;s13;s13;s14;s14;s18;s18;s19;s21;/rC:;-.3205,-.9605,0;-.6715,.7607,0;-1.3124,-1.1604,0;-1.6599,.5538,0;-1.9803,-.4068,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-6.3534,-4.1036,0;-5.6801,-3.3643,0;-7.0268,-4.8429,0;-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;-7.7001,-5.5823,0;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-3.4989,-1.6252,0;-5.9838,-4.4403,0;-6.7231,-3.767,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-6.6571,-5.1796,0;-7.3964,-4.5063,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;-7.5484,-6.0587,0;
Duplicates	CHEMBL5185998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185998.sdf