CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197028 (2539881)

Formula C₁₇H₂₁N₅O

MW 311.39

InChIKey SUDDEGUTWQAPPJ-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 7

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 3.1

logP 3.7469

PSA 85.31

MR 91.9286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.30636

PM7_Total_Energy_ev -3597.47041

PM7_Electronic_Energy_ev -26905.81066

PM7_Dipole_Debye 2.30722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 354.74

PM7_COSMO_Volue_cubic_ang 381.45

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.9579868079865164

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

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

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

InChI 1/C17H21N5O/c1-2-3-4-7-10-19-17(23)13-11-22-14-9-6-5-8-12(14)21-16(22)15(18)20-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H2,18,20)(H,19,23)/f/h19H,18H2

InChI_3D 1S/C17H21N5O/c1-2-3-4-7-10-19-17(23)13-11-22-14-9-6-5-8-12(14)21-16(22)15(18)20-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H2,18,20)(H,19,23)

AuxInfo 1/1/N:12,13,14,15,1,2,16,3,4,17,8,5,10,6,9,7,11,21,22,19,18,20,23/F:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d8;s10;;s12;s13;s14;s15;s16;s5d7;d9s10;s6s7s8;s9;s11s17;d11;s1;s2;s3;s4;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s21;s22;/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;-10.3274,-5.8946,0;-9.654,-5.1553,0;-8.9807,-4.416,0;-8.3073,-3.6766,0;-7.6339,-2.9373,0;-6.9606,-2.198,0;-2.4768,1.1478,0;-4.9434,.0258,0;-2.9803,-.4033,0;-4.568,1.721,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-3.4989,-1.6252,0;-10.6971,-5.5579,0;-9.9577,-6.2313,0;-10.6641,-6.2642,0;-9.2844,-5.4919,0;-10.0237,-4.8186,0;-8.611,-4.7526,0;-9.3503,-4.0793,0;-7.9377,-4.0133,0;-8.677,-3.34,0;-7.2643,-3.274,0;-8.0036,-2.6006,0;-6.5909,-2.5347,0;-7.3302,-1.8613,0;-5.0564,1.828,0;-4.2311,2.0905,0;-6.439,-.9823,0;

Duplicates CHEMBL5197028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197028.sdf

Formula	C₁₇H₂₁N₅O
MW	311.39
InChIKey	SUDDEGUTWQAPPJ-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	7
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	3.1
logP	3.7469
PSA	85.31
MR	91.9286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.30636
PM7_Total_Energy_ev	-3597.47041
PM7_Electronic_Energy_ev	-26905.81066
PM7_Dipole_Debye	2.30722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	354.74
PM7_COSMO_Volue_cubic_ang	381.45
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.9579868079865164
OPENEYE_Name	1-amino-~{N}-hexyl-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCCCCC
Canonical_SMILES	CCCCCCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C17H21N5O/c1-2-3-4-7-10-19-17(23)13-11-22-14-9-6-5-8-12(14)21-16(22)15(18)20-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H2,18,20)(H,19,23)/f/h19H,18H2
InChI_3D	1S/C17H21N5O/c1-2-3-4-7-10-19-17(23)13-11-22-14-9-6-5-8-12(14)21-16(22)15(18)20-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H2,18,20)(H,19,23)
AuxInfo	1/1/N:12,13,14,15,1,2,16,3,4,17,8,5,10,6,9,7,11,21,22,19,18,20,23/F:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d8;s10;;s12;s13;s14;s15;s16;s5d7;d9s10;s6s7s8;s9;s11s17;d11;s1;s2;s3;s4;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s21;s22;/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;-10.3274,-5.8946,0;-9.654,-5.1553,0;-8.9807,-4.416,0;-8.3073,-3.6766,0;-7.6339,-2.9373,0;-6.9606,-2.198,0;-2.4768,1.1478,0;-4.9434,.0258,0;-2.9803,-.4033,0;-4.568,1.721,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-3.4989,-1.6252,0;-10.6971,-5.5579,0;-9.9577,-6.2313,0;-10.6641,-6.2642,0;-9.2844,-5.4919,0;-10.0237,-4.8186,0;-8.611,-4.7526,0;-9.3503,-4.0793,0;-7.9377,-4.0133,0;-8.677,-3.34,0;-7.2643,-3.274,0;-8.0036,-2.6006,0;-6.5909,-2.5347,0;-7.3302,-1.8613,0;-5.0564,1.828,0;-4.2311,2.0905,0;-6.439,-.9823,0;
Duplicates	CHEMBL5197028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197028.sdf