CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189664_p7 (2531765)

Formula C₁₇H₂₄N₅O

MW 314.41

InChIKey AUCLKLPCRFKTBY-VQBNTJDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.4806

PSA 85.34

MR 93.2163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.18677

PM7_Total_Energy_ev -3631.96099

PM7_Electronic_Energy_ev -27958.58121

PM7_Dipole_Debye 24.49893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.086

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 361.8

PM7_COSMO_Volue_cubic_ang 398.75

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 11.086

PM7_Energy_Gap_ev 6.902

PM7_Global_Hardness_ev 3.451

PM7_Global_Softness_ev 0.28977108084613157

PM7_Chemical_Potential_ev -7.635

PM7_Electronigativity_ev 7.635

PM7_Back_Donation_Energy_ev -0.86275

PM7_Electrophilicity_ev 8.445845407128369

OPENEYE_Name [4-[5-amino-6-(isopropylcarbamoyl)pyrazin-2-yl]phenyl]methyl-dimethyl-ammonium

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NC(C)C)N)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC(C)C)N)C

InChI 1/C17H23N5O/c1-11(2)20-17(23)15-16(18)19-9-14(21-15)13-7-5-12(6-8-13)10-22(3)4/h5-9,11H,10H2,1-4H3,(H2,18,19)(H,20,23)/p+1/fC17H24N5O/h20,22H,18H2/q+1

InChI_3D 1S/C17H23N5O/c1-11(2)20-17(23)15-16(18)19-9-14(21-15)13-7-5-12(6-8-13)10-22(3)4/h5-9,11H,10H2,1-4H3,(H2,18,19)(H,20,23)/p+1

AuxInfo 1/1/N:12,13,14,15,3,4,1,2,5,16,17,7,6,8,9,10,11,20,18,21,19,22,23/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;;;s7;s12s13;s5d10;s8d9;s10;s11s17;s14s15s16;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s20;s21;s22;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;1.8822,-1.5092,0;2.8798,-3.2426,0;-3.8345,-3.3765,0;-5.201,-3.0124,0;-3.4703,-2.01,0;2.381,-2.3759,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;3.2477,-1.8771,0;-4.3357,-2.5112,0;4.1158,-.3783,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;2.3156,-1.2598,0;1.6328,-1.0758,0;1.4489,-1.7586,0;3.3132,-2.9932,0;2.4465,-3.492,0;3.1292,-3.676,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;-4.9504,-3.4451,0;-5.4516,-2.5797,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;1.9477,-2.6253,0;3.2543,2.3757,0;3.6852,1.6245,0;3.6804,-2.1277,0;-4.5863,-2.0785,0;

Duplicates CHEMBL5189664_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p7.sdf

Formula	C₁₇H₂₄N₅O
MW	314.41
InChIKey	AUCLKLPCRFKTBY-VQBNTJDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.4806
PSA	85.34
MR	93.2163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.18677
PM7_Total_Energy_ev	-3631.96099
PM7_Electronic_Energy_ev	-27958.58121
PM7_Dipole_Debye	24.49893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.086
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	361.8
PM7_COSMO_Volue_cubic_ang	398.75
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	11.086
PM7_Energy_Gap_ev	6.902
PM7_Global_Hardness_ev	3.451
PM7_Global_Softness_ev	0.28977108084613157
PM7_Chemical_Potential_ev	-7.635
PM7_Electronigativity_ev	7.635
PM7_Back_Donation_Energy_ev	-0.86275
PM7_Electrophilicity_ev	8.445845407128369
OPENEYE_Name	[4-[5-amino-6-(isopropylcarbamoyl)pyrazin-2-yl]phenyl]methyl-dimethyl-ammonium
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NC(C)C)N)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC(C)C)N)C
InChI	1/C17H23N5O/c1-11(2)20-17(23)15-16(18)19-9-14(21-15)13-7-5-12(6-8-13)10-22(3)4/h5-9,11H,10H2,1-4H3,(H2,18,19)(H,20,23)/p+1/fC17H24N5O/h20,22H,18H2/q+1
InChI_3D	1S/C17H23N5O/c1-11(2)20-17(23)15-16(18)19-9-14(21-15)13-7-5-12(6-8-13)10-22(3)4/h5-9,11H,10H2,1-4H3,(H2,18,19)(H,20,23)/p+1
AuxInfo	1/1/N:12,13,14,15,3,4,1,2,5,16,17,7,6,8,9,10,11,20,18,21,19,22,23/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;;;s7;s12s13;s5d10;s8d9;s10;s11s17;s14s15s16;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s20;s21;s22;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;1.8822,-1.5092,0;2.8798,-3.2426,0;-3.8345,-3.3765,0;-5.201,-3.0124,0;-3.4703,-2.01,0;2.381,-2.3759,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;3.2477,-1.8771,0;-4.3357,-2.5112,0;4.1158,-.3783,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;2.3156,-1.2598,0;1.6328,-1.0758,0;1.4489,-1.7586,0;3.3132,-2.9932,0;2.4465,-3.492,0;3.1292,-3.676,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;-4.9504,-3.4451,0;-5.4516,-2.5797,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;1.9477,-2.6253,0;3.2543,2.3757,0;3.6852,1.6245,0;3.6804,-2.1277,0;-4.5863,-2.0785,0;
Duplicates	CHEMBL5189664_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p7.sdf