CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189309 (103556)

Formula C₁₁H₁₂N₄O

MW 216.24

InChIKey JVWGRSYEFVJHCX-KGJHZMDYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.479

PSA 87.05

MR 62.7688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.6867

PM7_Total_Energy_ev -2552.6937

PM7_Electronic_Energy_ev -15293.74171

PM7_Dipole_Debye 1.9429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 247.56

PM7_COSMO_Volue_cubic_ang 252.73

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.5329166472098996

OPENEYE_Name 6-(4-methoxyphenyl)pyrimidine-2,4-diamine

SMILES c1cc(ccc1c2cc(nc(n2)N)N)OC

Canonical_SMILES COc1ccc(cc1)c1cc(N)nc(n1)N

InChI 1/C11H12N4O/c1-16-8-4-2-7(3-5-8)9-6-10(12)15-11(13)14-9/h2-6H,1H3,(H4,12,13,14,15)/f/h12-13H2

InChI_3D 1S/C11H12N4O/c1-16-8-4-2-7(3-5-8)9-6-10(12)15-11(13)14-9/h2-6H,1H3,(H4,12,13,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,15,12,13,16/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;s8d10;d9s10;s9;s10;s7s11;s1;s2;s3;s4;s5;s11;s11;s11;s14;s14;s15;s15;/rC:-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;;-.8675,1.5026,0;-2.6114,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3435,2.4978,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.4789,3.0003,0;-1.7284,.4976,0;-.4348,2.7532,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-.4327,-.2506,0;-4.0922,2.0655,0;-4.5947,2.93,0;-4.7758,2.2465,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI189309

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189309.sdf

Formula	C₁₁H₁₂N₄O
MW	216.24
InChIKey	JVWGRSYEFVJHCX-KGJHZMDYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.479
PSA	87.05
MR	62.7688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.6867
PM7_Total_Energy_ev	-2552.6937
PM7_Electronic_Energy_ev	-15293.74171
PM7_Dipole_Debye	1.9429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	247.56
PM7_COSMO_Volue_cubic_ang	252.73
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.5329166472098996
OPENEYE_Name	6-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILES	c1cc(ccc1c2cc(nc(n2)N)N)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(N)nc(n1)N
InChI	1/C11H12N4O/c1-16-8-4-2-7(3-5-8)9-6-10(12)15-11(13)14-9/h2-6H,1H3,(H4,12,13,14,15)/f/h12-13H2
InChI_3D	1S/C11H12N4O/c1-16-8-4-2-7(3-5-8)9-6-10(12)15-11(13)14-9/h2-6H,1H3,(H4,12,13,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,15,12,13,16/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;s8d10;d9s10;s9;s10;s7s11;s1;s2;s3;s4;s5;s11;s11;s11;s14;s14;s15;s15;/rC:-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;;-.8675,1.5026,0;-2.6114,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3435,2.4978,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.4789,3.0003,0;-1.7284,.4976,0;-.4348,2.7532,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-.4327,-.2506,0;-4.0922,2.0655,0;-4.5947,2.93,0;-4.7758,2.2465,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI189309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189309.sdf