CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188820 (2530815)

Formula C₁₂H₂₀N₄O

MW 236.32

InChIKey XERURUDYCPMSGI-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.6106

PSA 75.27

MR 71.6652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.36831

PM7_Total_Energy_ev -2784.80454

PM7_Electronic_Energy_ev -19290.92288

PM7_Dipole_Debye 4.26712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev 0.426

PM7_COSMO_Area_square_ang 276.59

PM7_COSMO_Volue_cubic_ang 299.86

PM7_Electron_Affinity_ev -0.426

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.008

PM7_Electronigativity_ev 4.008

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 1.8114641407307173

OPENEYE_Name 2-[(3~{R})-1-(6-amino-2-methyl-pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol

SMILES c1c(nc(nc1N)C)N2CCC(C2)C(C)(C)O

Canonical_SMILES Nc1cc(nc(n1)C)N1CC[C@H](C1)C(O)(C)C

InChI 1/C12H20N4O/c1-8-14-10(13)6-11(15-8)16-5-4-9(7-16)12(2,3)17/h6,9,17H,4-5,7H2,1-3H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H20N4O/c1-8-14-10(13)6-11(15-8)16-5-4-9(7-16)12(2,3)17/h6,9,17H,4-5,7H2,1-3H3,(H2,13,14,15)/t9-/m1/s1

AuxInfo 1/1/N:9,10,11,5,6,1,7,4,8,3,2,12,16,14,13,15,17/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s4;;;s8s10s11;s2d4;d3s4;s2s6s7;s3;s12;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9546,2.7061,0;-.9768,2.497,0;-1.7848,1.0931,0;-2.4542,1.8381,0;2.6023,1.5026,0;-2.8825,-.1314,0;-4.3685,1.2072,0;-3.6255,.5379,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.2948,-.2051,0;-.4327,-.2506,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;-2.8589,2.1318,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.5479,.2401,0;-3.2172,-.5029,0;-2.511,-.4661,0;-4.7031,.8357,0;-4.0338,1.5787,0;-4.74,1.5419,0;1.3004,-1.7476,0;.4344,-1.7476,0;-4.1404,-.6806,0;

Duplicates CHEMBL5188820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188820.sdf

Formula	C₁₂H₂₀N₄O
MW	236.32
InChIKey	XERURUDYCPMSGI-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.6106
PSA	75.27
MR	71.6652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.36831
PM7_Total_Energy_ev	-2784.80454
PM7_Electronic_Energy_ev	-19290.92288
PM7_Dipole_Debye	4.26712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	0.426
PM7_COSMO_Area_square_ang	276.59
PM7_COSMO_Volue_cubic_ang	299.86
PM7_Electron_Affinity_ev	-0.426
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.008
PM7_Electronigativity_ev	4.008
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	1.8114641407307173
OPENEYE_Name	2-[(3~{R})-1-(6-amino-2-methyl-pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
SMILES	c1c(nc(nc1N)C)N2CCC(C2)C(C)(C)O
Canonical_SMILES	Nc1cc(nc(n1)C)N1CC[C@H](C1)C(O)(C)C
InChI	1/C12H20N4O/c1-8-14-10(13)6-11(15-8)16-5-4-9(7-16)12(2,3)17/h6,9,17H,4-5,7H2,1-3H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H20N4O/c1-8-14-10(13)6-11(15-8)16-5-4-9(7-16)12(2,3)17/h6,9,17H,4-5,7H2,1-3H3,(H2,13,14,15)/t9-/m1/s1
AuxInfo	1/1/N:9,10,11,5,6,1,7,4,8,3,2,12,16,14,13,15,17/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s4;;;s8s10s11;s2d4;d3s4;s2s6s7;s3;s12;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9546,2.7061,0;-.9768,2.497,0;-1.7848,1.0931,0;-2.4542,1.8381,0;2.6023,1.5026,0;-2.8825,-.1314,0;-4.3685,1.2072,0;-3.6255,.5379,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.2948,-.2051,0;-.4327,-.2506,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;-2.8589,2.1318,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.5479,.2401,0;-3.2172,-.5029,0;-2.511,-.4661,0;-4.7031,.8357,0;-4.0338,1.5787,0;-4.74,1.5419,0;1.3004,-1.7476,0;.4344,-1.7476,0;-4.1404,-.6806,0;
Duplicates	CHEMBL5188820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188820.sdf