CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190972 (2533239)

Formula C₂₀H₁₇N₅O₃

MW 375.39

InChIKey FIMLSBSFZOAVBJ-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.138

PSA 103.77

MR 103.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.50327

PM7_Total_Energy_ev -4500.87797

PM7_Electronic_Energy_ev -35338.28847

PM7_Dipole_Debye 2.12509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 372.63

PM7_COSMO_Volue_cubic_ang 423.14

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.950560125761701

OPENEYE_Name 1-amino-~{N}-[2-(1,3-benzodioxol-5-yl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4ccc5c(c4)OCO5

Canonical_SMILES O=C(c1nc(N)c2n(c1)c1ccccc1n2)NCCc1ccc2c(c1)OCO2

InChI 1/C20H17N5O3/c21-18-19-24-13-3-1-2-4-15(13)25(19)10-14(23-18)20(26)22-8-7-12-5-6-16-17(9-12)28-11-27-16/h1-6,9-10H,7-8,11H2,(H2,21,23)(H,22,26)/f/h22H,21H2

InChI_3D 1S/C20H17N5O3/c21-18-19-24-13-3-1-2-4-15(13)25(19)10-14(23-18)20(26)22-8-7-12-5-6-16-17(9-12)28-11-27-16/h1-6,9-10H,7-8,11H2,(H2,21,23)(H,22,26)

AuxInfo 1/1/N:1,2,4,5,3,6,19,20,7,14,18,8,9,16,10,11,12,15,13,17,24,25,22,21,23,26,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;s13;d14;s16;;s8;s19;s9d13;d15s16;s10s13s14;s15;s17s20;d17;s11s18;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s24;s24;s25;/rC:;-.3205,-.9605,0;-6.7228,-5.8017,0;-.6715,.7607,0;-1.3124,-1.1604,0;-7.3967,-6.5482,0;-8.0047,-4.6307,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.3776,-6.3264,0;-8.682,-5.3664,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-10.0071,-6.3148,0;-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;-9.1966,-6.9123,0;-9.6891,-5.3591,0;.49,.0996,0;.0106,-1.3351,0;-6.2342,-5.9077,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-7.2456,-7.0248,0;-8.1555,-4.154,0;-3.4989,-1.6252,0;-10.2602,-6.746,0;-10.4624,-6.1082,0;-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;

Duplicates CHEMBL5190972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190972.sdf

Formula	C₂₀H₁₇N₅O₃
MW	375.39
InChIKey	FIMLSBSFZOAVBJ-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.138
PSA	103.77
MR	103.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.50327
PM7_Total_Energy_ev	-4500.87797
PM7_Electronic_Energy_ev	-35338.28847
PM7_Dipole_Debye	2.12509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	372.63
PM7_COSMO_Volue_cubic_ang	423.14
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.950560125761701
OPENEYE_Name	1-amino-~{N}-[2-(1,3-benzodioxol-5-yl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4ccc5c(c4)OCO5
Canonical_SMILES	O=C(c1nc(N)c2n(c1)c1ccccc1n2)NCCc1ccc2c(c1)OCO2
InChI	1/C20H17N5O3/c21-18-19-24-13-3-1-2-4-15(13)25(19)10-14(23-18)20(26)22-8-7-12-5-6-16-17(9-12)28-11-27-16/h1-6,9-10H,7-8,11H2,(H2,21,23)(H,22,26)/f/h22H,21H2
InChI_3D	1S/C20H17N5O3/c21-18-19-24-13-3-1-2-4-15(13)25(19)10-14(23-18)20(26)22-8-7-12-5-6-16-17(9-12)28-11-27-16/h1-6,9-10H,7-8,11H2,(H2,21,23)(H,22,26)
AuxInfo	1/1/N:1,2,4,5,3,6,19,20,7,14,18,8,9,16,10,11,12,15,13,17,24,25,22,21,23,26,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;s13;d14;s16;;s8;s19;s9d13;d15s16;s10s13s14;s15;s17s20;d17;s11s18;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s24;s24;s25;/rC:;-.3205,-.9605,0;-6.7228,-5.8017,0;-.6715,.7607,0;-1.3124,-1.1604,0;-7.3967,-6.5482,0;-8.0047,-4.6307,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.3776,-6.3264,0;-8.682,-5.3664,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-10.0071,-6.3148,0;-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;-9.1966,-6.9123,0;-9.6891,-5.3591,0;.49,.0996,0;.0106,-1.3351,0;-6.2342,-5.9077,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-7.2456,-7.0248,0;-8.1555,-4.154,0;-3.4989,-1.6252,0;-10.2602,-6.746,0;-10.4624,-6.1082,0;-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;
Duplicates	CHEMBL5190972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190972.sdf