CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI351351 (108726)

Formula C₁₄H₁₇ClN₄O₃

MW 324.77

InChIKey HGDSWAFBFCKSIU-KARVIEMNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.0734

PSA 105.51

MR 84.7798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86837

PM7_Total_Energy_ev -3845.55139

PM7_Electronic_Energy_ev -27865.47105

PM7_Dipole_Debye 3.42584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 324.01

PM7_COSMO_Volue_cubic_ang 362.93

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.610371212121212

OPENEYE_Name 6-chloro-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

SMILES c1c(cc(c(c1OC)OC)OC)Cc2c(nc(nc2Cl)N)N

Canonical_SMILES COc1c(OC)cc(cc1OC)Cc1c(N)nc(nc1Cl)N

InChI 1/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,7,9,8,10,22,17,18,16,15,19,20,21/E:(1,2)(5,6)(9,10)(20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1;d2;d5s6;d4;s4;;;;;s3s4;s8d10;d9s10;s8;s10;s5s11;s6s12;s7s13;s9;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s18;s18;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;.8674,-1.4976,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI351351

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000351250-0000351499/ChEBI351351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000351250-0000351499/ChEBI351351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000351250-0000351499/ChEBI351351.sdf

Formula	C₁₄H₁₇ClN₄O₃
MW	324.77
InChIKey	HGDSWAFBFCKSIU-KARVIEMNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.0734
PSA	105.51
MR	84.7798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86837
PM7_Total_Energy_ev	-3845.55139
PM7_Electronic_Energy_ev	-27865.47105
PM7_Dipole_Debye	3.42584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	324.01
PM7_COSMO_Volue_cubic_ang	362.93
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.610371212121212
OPENEYE_Name	6-chloro-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILES	c1c(cc(c(c1OC)OC)OC)Cc2c(nc(nc2Cl)N)N
Canonical_SMILES	COc1c(OC)cc(cc1OC)Cc1c(N)nc(nc1Cl)N
InChI	1/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,7,9,8,10,22,17,18,16,15,19,20,21/E:(1,2)(5,6)(9,10)(20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1;d2;d5s6;d4;s4;;;;;s3s4;s8d10;d9s10;s8;s10;s5s11;s6s12;s7s13;s9;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s18;s18;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;.8674,-1.4976,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI351351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000351250-0000351499/ChEBI351351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000351250-0000351499/ChEBI351351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000351250-0000351499/ChEBI351351.sdf