CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189664_p0 (2531764)

Formula C₁₇H₂₃N₅O

MW 313.4

InChIKey AUCLKLPCRFKTBY-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.8977

PSA 84.14

MR 91.9586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.31714

PM7_Total_Energy_ev -3624.83352

PM7_Electronic_Energy_ev -27590.90407

PM7_Dipole_Debye 3.98253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 360.21

PM7_COSMO_Volue_cubic_ang 393.95

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.0608917469492614

OPENEYE_Name 3-amino-6-[4-[(dimethylamino)methyl]phenyl]-~{N}-isopropyl-pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NC(C)C)N)CN(C)C

Canonical_SMILES CN(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)/f/h20H,18H2

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)

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:46nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;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;-5.2024,-2.0124,0;-4.3343,-3.5112,0;-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;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.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;-5.4518,-2.4458,0;-5.6357,-1.763,0;-4.953,-1.579,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;1.9477,-2.6253,0;3.2543,2.3757,0;3.6852,1.6245,0;3.6804,-2.1277,0;

Duplicates CHEMBL5189664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p0.sdf

Formula	C₁₇H₂₃N₅O
MW	313.4
InChIKey	AUCLKLPCRFKTBY-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.8977
PSA	84.14
MR	91.9586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.31714
PM7_Total_Energy_ev	-3624.83352
PM7_Electronic_Energy_ev	-27590.90407
PM7_Dipole_Debye	3.98253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	360.21
PM7_COSMO_Volue_cubic_ang	393.95
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.0608917469492614
OPENEYE_Name	3-amino-6-[4-[(dimethylamino)methyl]phenyl]-~{N}-isopropyl-pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NC(C)C)N)CN(C)C
Canonical_SMILES	CN(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)/f/h20H,18H2
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)
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:46nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;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;-5.2024,-2.0124,0;-4.3343,-3.5112,0;-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;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.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;-5.4518,-2.4458,0;-5.6357,-1.763,0;-4.953,-1.579,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;1.9477,-2.6253,0;3.2543,2.3757,0;3.6852,1.6245,0;3.6804,-2.1277,0;
Duplicates	CHEMBL5189664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189664_p0.sdf