CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192000 (2534352)

Formula C₁₇H₁₃N₅O

MW 303.32

InChIKey ONNOHMCPIYQQNG-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.3712

PSA 85.31

MR 89.1116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.48096

PM7_Total_Energy_ev -3488.45195

PM7_Electronic_Energy_ev -24721.80342

PM7_Dipole_Debye 2.77695

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 319.77

PM7_COSMO_Volue_cubic_ang 342.58

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.100248303093591

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

SMILES c1ccc(cc1)NC(=O)c2cn3c4ccccc4nc3c(n2)N

Canonical_SMILES O=C(c1nc(N)c2n(c1)c1ccccc1n2)Nc1ccccc1

InChI 1/C17H13N5O/c18-15-16-21-12-8-4-5-9-14(12)22(16)10-13(20-15)17(23)19-11-6-2-1-3-7-11/h1-10H,(H2,18,20)(H,19,23)/f/h19H,18H2

InChI_3D 1S/C17H13N5O/c18-15-16-21-12-8-4-5-9-14(12)22(16)10-13(20-15)17(23)19-11-6-2-1-3-7-11/h1-10H,(H2,18,20)(H,19,23)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,14,12,10,16,11,15,13,17,21,22,19,18,20,23/E:(2,3)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s13;d14;s16;s10d13;d15s16;s11s13s14;s15;s12s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s21;s21;s22;/rC:-7.0338,-4.8506,0;;-.3205,-.9605,0;-7.3401,-3.8987,0;-6.0574,-5.067,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.6633,-3.1555,0;-5.3806,-4.3238,0;-1.6599,.5538,0;-1.9803,-.4068,0;-5.6801,-3.3643,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-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;-7.3705,-5.2203,0;.49,.0996,0;.0106,-1.3351,0;-7.8288,-3.7926,0;-5.9063,-5.5436,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-6.8165,-2.6796,0;-4.8924,-4.432,0;-3.4989,-1.6252,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;

Duplicates CHEMBL5192000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192000.sdf

Formula	C₁₇H₁₃N₅O
MW	303.32
InChIKey	ONNOHMCPIYQQNG-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.3712
PSA	85.31
MR	89.1116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.48096
PM7_Total_Energy_ev	-3488.45195
PM7_Electronic_Energy_ev	-24721.80342
PM7_Dipole_Debye	2.77695
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	319.77
PM7_COSMO_Volue_cubic_ang	342.58
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.100248303093591
OPENEYE_Name	1-amino-~{N}-phenyl-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cn3c4ccccc4nc3c(n2)N
Canonical_SMILES	O=C(c1nc(N)c2n(c1)c1ccccc1n2)Nc1ccccc1
InChI	1/C17H13N5O/c18-15-16-21-12-8-4-5-9-14(12)22(16)10-13(20-15)17(23)19-11-6-2-1-3-7-11/h1-10H,(H2,18,20)(H,19,23)/f/h19H,18H2
InChI_3D	1S/C17H13N5O/c18-15-16-21-12-8-4-5-9-14(12)22(16)10-13(20-15)17(23)19-11-6-2-1-3-7-11/h1-10H,(H2,18,20)(H,19,23)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,14,12,10,16,11,15,13,17,21,22,19,18,20,23/E:(2,3)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s13;d14;s16;s10d13;d15s16;s11s13s14;s15;s12s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s21;s21;s22;/rC:-7.0338,-4.8506,0;;-.3205,-.9605,0;-7.3401,-3.8987,0;-6.0574,-5.067,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.6633,-3.1555,0;-5.3806,-4.3238,0;-1.6599,.5538,0;-1.9803,-.4068,0;-5.6801,-3.3643,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-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;-7.3705,-5.2203,0;.49,.0996,0;.0106,-1.3351,0;-7.8288,-3.7926,0;-5.9063,-5.5436,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-6.8165,-2.6796,0;-4.8924,-4.432,0;-3.4989,-1.6252,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL5192000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192000.sdf