CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192379 (2534753)

Formula C₁₉H₁₇N₅O₂

MW 347.38

InChIKey SXKLTAFCGBYRBA-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.1149

PSA 105.54

MR 99.2106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.37578

PM7_Total_Energy_ev -4083.74115

PM7_Electronic_Energy_ev -31099.02613

PM7_Dipole_Debye 2.02839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 358.3

PM7_COSMO_Volue_cubic_ang 404.72

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 2.9770649708360337

OPENEYE_Name 1-amino-~{N}-[2-(4-hydroxyphenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2

InChI 1/C19H17N5O2/c20-17-18-23-14-3-1-2-4-16(14)24(18)11-15(22-17)19(26)21-10-9-12-5-7-13(25)8-6-12/h1-8,11,25H,9-10H2,(H2,20,22)(H,21,26)/f/h21H,20H2

InChI_3D 1S/C19H17N5O2/c20-17-18-23-14-3-1-2-4-16(14)24(18)11-15(22-17)19(26)21-10-9-12-5-7-13(25)8-6-12/h1-8,11,25H,9-10H2,(H2,20,22)(H,21,26)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,18,19,14,9,12,10,16,11,15,13,17,23,24,21,20,22,26,25/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;d14;s16;s9;s18;s10d13;d15s16;s11s13s14;s15;s17s19;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s23;s23;s24;s26;/rC:;-.3205,-.9605,0;-6.7204,-5.7949,0;-8.0031,-4.6266,0;-.6715,.7607,0;-1.3124,-1.1604,0;-7.3973,-6.538,0;-8.68,-5.3698,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.3805,-6.3293,0;-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;-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;-9.0539,-7.0686,0;.49,.0996,0;.0106,-1.3351,0;-6.2318,-5.9009,0;-8.1542,-4.15,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-7.2441,-7.014,0;-9.1682,-5.2616,0;-3.4989,-1.6252,0;-6.7231,-3.767,0;-5.9838,-4.4403,0;-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;-8.9021,-7.545,0;

Duplicates CHEMBL5192379

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192379.sdf

Formula	C₁₉H₁₇N₅O₂
MW	347.38
InChIKey	SXKLTAFCGBYRBA-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.1149
PSA	105.54
MR	99.2106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.37578
PM7_Total_Energy_ev	-4083.74115
PM7_Electronic_Energy_ev	-31099.02613
PM7_Dipole_Debye	2.02839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	358.3
PM7_COSMO_Volue_cubic_ang	404.72
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	2.9770649708360337
OPENEYE_Name	1-amino-~{N}-[2-(4-hydroxyphenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C19H17N5O2/c20-17-18-23-14-3-1-2-4-16(14)24(18)11-15(22-17)19(26)21-10-9-12-5-7-13(25)8-6-12/h1-8,11,25H,9-10H2,(H2,20,22)(H,21,26)/f/h21H,20H2
InChI_3D	1S/C19H17N5O2/c20-17-18-23-14-3-1-2-4-16(14)24(18)11-15(22-17)19(26)21-10-9-12-5-7-13(25)8-6-12/h1-8,11,25H,9-10H2,(H2,20,22)(H,21,26)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,18,19,14,9,12,10,16,11,15,13,17,23,24,21,20,22,26,25/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;d14;s16;s9;s18;s10d13;d15s16;s11s13s14;s15;s17s19;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s23;s23;s24;s26;/rC:;-.3205,-.9605,0;-6.7204,-5.7949,0;-8.0031,-4.6266,0;-.6715,.7607,0;-1.3124,-1.1604,0;-7.3973,-6.538,0;-8.68,-5.3698,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.3805,-6.3293,0;-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;-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;-9.0539,-7.0686,0;.49,.0996,0;.0106,-1.3351,0;-6.2318,-5.9009,0;-8.1542,-4.15,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-7.2441,-7.014,0;-9.1682,-5.2616,0;-3.4989,-1.6252,0;-6.7231,-3.767,0;-5.9838,-4.4403,0;-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;-8.9021,-7.545,0;
Duplicates	CHEMBL5192379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192379.sdf