CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105339 (5535)

Formula C₈H₁₃ClN₄O

MW 216.67

InChIKey JJRPKYFHANKBFL-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.5508

PSA 84.06

MR 56.3349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.59777

PM7_Total_Energy_ev -2465.23282

PM7_Electronic_Energy_ev -13614.58183

PM7_Dipole_Debye 5.27053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 248.66

PM7_COSMO_Volue_cubic_ang 248.28

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.464564576871954

OPENEYE_Name 4-[(2-amino-6-chloro-pyrimidin-4-yl)amino]butan-1-ol

SMILES c1c(nc(nc1Cl)N)NCCCCO

Canonical_SMILES OCCCCNc1cc(Cl)nc(n1)N

InChI 1/C8H13ClN4O/c9-6-5-7(13-8(10)12-6)11-3-1-2-4-14/h5,14H,1-4H2,(H3,10,11,12,13)/f/h11H,10H2

InChI_3D 1S/C8H13ClN4O/c9-6-5-7(13-8(10)12-6)11-3-1-2-4-14/h5,14H,1-4H2,(H3,10,11,12,13)

AuxInfo 1/1/N:5,6,7,8,1,3,2,4,14,11,12,10,9,13/F:m/rA:27nCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2d4;d3s4;s4;s2s7;s8;s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-4.3258,-.5074,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.8675,1.5026,0;-5.1904,-1.0099,0;.8674,-1.4976,0;-.4327,-.2506,0;-2.8479,.9299,0;-2.3454,.0653,0;-3.2099,-.4372,0;-3.7124,.4274,0;-1.9833,1.4324,0;-1.4808,.5678,0;-4.0745,-.9397,0;-4.577,-.0751,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8689,2.0026,0;-5.1889,-1.5099,0;

Duplicates CHEMBL105339

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105339.sdf

Formula	C₈H₁₃ClN₄O
MW	216.67
InChIKey	JJRPKYFHANKBFL-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.5508
PSA	84.06
MR	56.3349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.59777
PM7_Total_Energy_ev	-2465.23282
PM7_Electronic_Energy_ev	-13614.58183
PM7_Dipole_Debye	5.27053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	248.66
PM7_COSMO_Volue_cubic_ang	248.28
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.464564576871954
OPENEYE_Name	4-[(2-amino-6-chloro-pyrimidin-4-yl)amino]butan-1-ol
SMILES	c1c(nc(nc1Cl)N)NCCCCO
Canonical_SMILES	OCCCCNc1cc(Cl)nc(n1)N
InChI	1/C8H13ClN4O/c9-6-5-7(13-8(10)12-6)11-3-1-2-4-14/h5,14H,1-4H2,(H3,10,11,12,13)/f/h11H,10H2
InChI_3D	1S/C8H13ClN4O/c9-6-5-7(13-8(10)12-6)11-3-1-2-4-14/h5,14H,1-4H2,(H3,10,11,12,13)
AuxInfo	1/1/N:5,6,7,8,1,3,2,4,14,11,12,10,9,13/F:m/rA:27nCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2d4;d3s4;s4;s2s7;s8;s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-4.3258,-.5074,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.8675,1.5026,0;-5.1904,-1.0099,0;.8674,-1.4976,0;-.4327,-.2506,0;-2.8479,.9299,0;-2.3454,.0653,0;-3.2099,-.4372,0;-3.7124,.4274,0;-1.9833,1.4324,0;-1.4808,.5678,0;-4.0745,-.9397,0;-4.577,-.0751,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8689,2.0026,0;-5.1889,-1.5099,0;
Duplicates	CHEMBL105339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105339.sdf