CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192794_p7 (2535228)

Formula C₁₈H₂₄N₅O₂

MW 342.42

InChIKey XGXJZSUDLRLWJS-JFLCUUPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.744

PSA 101.14

MR 101.001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.95167

PM7_Total_Energy_ev -4049.24181

PM7_Electronic_Energy_ev -32081.10003

PM7_Dipole_Debye 27.67888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.248

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 359.4

PM7_COSMO_Volue_cubic_ang 404.49

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 10.248

PM7_Energy_Gap_ev 6.75

PM7_Global_Hardness_ev 3.375

PM7_Global_Softness_ev 0.2962962962962963

PM7_Chemical_Potential_ev -6.873

PM7_Electronigativity_ev 6.873

PM7_Back_Donation_Energy_ev -0.84375

PM7_Electrophilicity_ev 6.9982413333333335

OPENEYE_Name [1-[6-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1cc2c(cc1c3c(nc(cn3)N4CCC(CC4)(C)[NH3+])N)OCCO2

Canonical_SMILES Nc1nc(cnc1c1ccc2c(c1)OCCO2)N1CCC(CC1)(C)[NH3+]

InChI 1/C18H23N5O2/c1-18(20)4-6-23(7-5-18)15-11-21-16(17(19)22-15)12-2-3-13-14(10-12)25-9-8-24-13/h2-3,10-11H,4-9,20H2,1H3,(H2,19,22)/p+1/fC18H24N5O2/h20H,19H2/q+1

InChI_3D 1S/C18H23N5O2/c1-18(20)4-6-23(7-5-18)15-11-21-16(17(19)22-15)12-2-3-13-14(10-12)25-9-8-24-13/h2-3,10-11H,4-9,20H2,1H3,(H2,19,22)/p+1

AuxInfo 1/1/N:18,1,2,11,12,13,14,15,16,3,4,5,6,7,9,8,10,17,22,23,19,20,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4;s8;;;s11;s12;;s15;s11s12;s17;s4d8;s9d10;s9s13s14;s10;s17;s6s15;s7s16;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;/rC:3.4725,-.0008,0;4.3448,-.501,0;2.6002,-1.5017,0;;2.6001,-.5012,0;4.3362,-1.5065,0;3.4645,-2.008,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;5.2027,-3.0127,0;4.331,-3.5142,0;-2.6114,2.5028,0;-3.2163,4.1449,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;5.2063,-2.005,0;3.4629,-3.008,0;3.4725,.4992,0;4.7785,-.2522,0;2.1664,-1.7504,0;-.4327,-.2506,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3893,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;5.6954,-2.9273,0;5.3727,-3.4829,0;4.6515,-3.898,0;4.0083,-3.8962,0;-2.7471,4.3177,0;-3.6855,3.9721,0;-3.3891,4.6141,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.422,2.6878,0;-4.2465,1.7033,0;-4.8265,2.1078,0;

Duplicates CHEMBL5192794_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192794_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192794_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192794_p7.sdf

Formula	C₁₈H₂₄N₅O₂
MW	342.42
InChIKey	XGXJZSUDLRLWJS-JFLCUUPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.744
PSA	101.14
MR	101.001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.95167
PM7_Total_Energy_ev	-4049.24181
PM7_Electronic_Energy_ev	-32081.10003
PM7_Dipole_Debye	27.67888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.248
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	359.4
PM7_COSMO_Volue_cubic_ang	404.49
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	10.248
PM7_Energy_Gap_ev	6.75
PM7_Global_Hardness_ev	3.375
PM7_Global_Softness_ev	0.2962962962962963
PM7_Chemical_Potential_ev	-6.873
PM7_Electronigativity_ev	6.873
PM7_Back_Donation_Energy_ev	-0.84375
PM7_Electrophilicity_ev	6.9982413333333335
OPENEYE_Name	[1-[6-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc2c(cc1c3c(nc(cn3)N4CCC(CC4)(C)[NH3+])N)OCCO2
Canonical_SMILES	Nc1nc(cnc1c1ccc2c(c1)OCCO2)N1CCC(CC1)(C)[NH3+]
InChI	1/C18H23N5O2/c1-18(20)4-6-23(7-5-18)15-11-21-16(17(19)22-15)12-2-3-13-14(10-12)25-9-8-24-13/h2-3,10-11H,4-9,20H2,1H3,(H2,19,22)/p+1/fC18H24N5O2/h20H,19H2/q+1
InChI_3D	1S/C18H23N5O2/c1-18(20)4-6-23(7-5-18)15-11-21-16(17(19)22-15)12-2-3-13-14(10-12)25-9-8-24-13/h2-3,10-11H,4-9,20H2,1H3,(H2,19,22)/p+1
AuxInfo	1/1/N:18,1,2,11,12,13,14,15,16,3,4,5,6,7,9,8,10,17,22,23,19,20,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4;s8;;;s11;s12;;s15;s11s12;s17;s4d8;s9d10;s9s13s14;s10;s17;s6s15;s7s16;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;/rC:3.4725,-.0008,0;4.3448,-.501,0;2.6002,-1.5017,0;;2.6001,-.5012,0;4.3362,-1.5065,0;3.4645,-2.008,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;5.2027,-3.0127,0;4.331,-3.5142,0;-2.6114,2.5028,0;-3.2163,4.1449,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;5.2063,-2.005,0;3.4629,-3.008,0;3.4725,.4992,0;4.7785,-.2522,0;2.1664,-1.7504,0;-.4327,-.2506,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3893,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;5.6954,-2.9273,0;5.3727,-3.4829,0;4.6515,-3.898,0;4.0083,-3.8962,0;-2.7471,4.3177,0;-3.6855,3.9721,0;-3.3891,4.6141,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.422,2.6878,0;-4.2465,1.7033,0;-4.8265,2.1078,0;
Duplicates	CHEMBL5192794_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192794_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192794_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192794_p7.sdf