CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107822 (8366)

Formula C₁₁H₁₁IN₄

MW 326.14

InChIKey WOEHWYREEQSPPM-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.9988

PSA 77.82

MR 73.0108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.52029

PM7_Total_Energy_ev -2467.63801

PM7_Electronic_Energy_ev -15138.75517

PM7_Dipole_Debye 1.21795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 261.94

PM7_COSMO_Volue_cubic_ang 282.91

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.4987594573826692

OPENEYE_Name 5-[(4-iodophenyl)methyl]pyrimidine-2,4-diamine

SMILES c1cc(ccc1Cc2cnc(nc2N)N)I

Canonical_SMILES Ic1ccc(cc1)Cc1cnc(nc1N)N

InChI 1/C11H11IN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)/f/h13-14H2

InChI_3D 1S/C11H11IN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)

AuxInfo 1/1/N:1,2,3,4,11,5,6,7,8,9,10,16,14,15,12,13/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCCCNNNNIHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s7;;s6s7;s5d10;d9s10;s9;s10;s8;s1;s2;s3;s4;s5;s11;s11;s14;s14;s15;s15;/rC:-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.3357,-2.5112,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;-.4337,1.2538,0;-1.1159,-.0685,0;-.6147,-.9339,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL107822

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107822.sdf

Formula	C₁₁H₁₁IN₄
MW	326.14
InChIKey	WOEHWYREEQSPPM-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.9988
PSA	77.82
MR	73.0108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.52029
PM7_Total_Energy_ev	-2467.63801
PM7_Electronic_Energy_ev	-15138.75517
PM7_Dipole_Debye	1.21795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	261.94
PM7_COSMO_Volue_cubic_ang	282.91
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.4987594573826692
OPENEYE_Name	5-[(4-iodophenyl)methyl]pyrimidine-2,4-diamine
SMILES	c1cc(ccc1Cc2cnc(nc2N)N)I
Canonical_SMILES	Ic1ccc(cc1)Cc1cnc(nc1N)N
InChI	1/C11H11IN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)/f/h13-14H2
InChI_3D	1S/C11H11IN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)
AuxInfo	1/1/N:1,2,3,4,11,5,6,7,8,9,10,16,14,15,12,13/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCCCNNNNIHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s7;;s6s7;s5d10;d9s10;s9;s10;s8;s1;s2;s3;s4;s5;s11;s11;s14;s14;s15;s15;/rC:-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.3357,-2.5112,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;-.4337,1.2538,0;-1.1159,-.0685,0;-.6147,-.9339,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL107822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107822.sdf