CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07901 (7406)

Formula C₁₈H₁₇ClN₄

MW 324.81

InChIKey HIUOABSWQSUEGK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.228

PSA 50.7

MR 93.8387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.61717

PM7_Total_Energy_ev -3451.28051

PM7_Electronic_Energy_ev -25241.81267

PM7_Dipole_Debye 3.54168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 354.46

PM7_COSMO_Volue_cubic_ang 384.61

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.224243878308187

OPENEYE_Name 5-chloro-6-methyl-~{N}-(2-phenylethyl)-2-(2-pyridyl)pyrimidin-4-amine

SMILES c1ccc(cc1)CCNc2c(c(nc(n2)c3ccccn3)C)Cl

Canonical_SMILES Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1

InChI 1/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,17,9,18,13,10,12,11,15,14,23,19,22,20,21/E:(3,4)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;;d8;d11;s11;s12;s13;s10;s17;d9s12;s13d15;d14s15;s14s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s22;/rC:-1.7364,7.0083,0;-.8718,7.5107,0;-1.7394,6.0082,0;;-.8675,.4975,0;-.0013,7.0081,0;-.8689,5.5056,0;.8675,.4975,0;-.8675,1.5027,0;.0046,6.0029,0;3.4699,3.0051,0;.8675,1.5027,0;3.4698,2,0;2.6025,3.5028,0;1.735,2.0001,0;4.3372,1.5025,0;.8706,5.5029,0;1.7366,5.0028,0;0,2.0104,0;2.6024,1.4926,0;1.7351,3.0052,0;2.6025,4.5028,0;4.3352,3.5063,0;-2.1694,7.2583,0;-.8725,8.0107,0;-2.1728,5.7589,0;0,-.5,0;-1.3001,.2469,0;.431,7.2593,0;-.8704,5.0056,0;1.3001,.2469,0;-1.3012,1.7514,0;4.586,1.9362,0;4.0885,1.0688,0;4.771,1.2537,0;1.1206,5.9359,0;.6205,5.0699,0;1.9866,5.4358,0;1.4865,4.5698,0;3.0356,4.7528,0;

Duplicates DB07901

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07901.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07901.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07901.sdf

Formula	C₁₈H₁₇ClN₄
MW	324.81
InChIKey	HIUOABSWQSUEGK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.228
PSA	50.7
MR	93.8387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.61717
PM7_Total_Energy_ev	-3451.28051
PM7_Electronic_Energy_ev	-25241.81267
PM7_Dipole_Debye	3.54168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	354.46
PM7_COSMO_Volue_cubic_ang	384.61
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.224243878308187
OPENEYE_Name	5-chloro-6-methyl-~{N}-(2-phenylethyl)-2-(2-pyridyl)pyrimidin-4-amine
SMILES	c1ccc(cc1)CCNc2c(c(nc(n2)c3ccccn3)C)Cl
Canonical_SMILES	Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1
InChI	1/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,17,9,18,13,10,12,11,15,14,23,19,22,20,21/E:(3,4)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;;d8;d11;s11;s12;s13;s10;s17;d9s12;s13d15;d14s15;s14s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s22;/rC:-1.7364,7.0083,0;-.8718,7.5107,0;-1.7394,6.0082,0;;-.8675,.4975,0;-.0013,7.0081,0;-.8689,5.5056,0;.8675,.4975,0;-.8675,1.5027,0;.0046,6.0029,0;3.4699,3.0051,0;.8675,1.5027,0;3.4698,2,0;2.6025,3.5028,0;1.735,2.0001,0;4.3372,1.5025,0;.8706,5.5029,0;1.7366,5.0028,0;0,2.0104,0;2.6024,1.4926,0;1.7351,3.0052,0;2.6025,4.5028,0;4.3352,3.5063,0;-2.1694,7.2583,0;-.8725,8.0107,0;-2.1728,5.7589,0;0,-.5,0;-1.3001,.2469,0;.431,7.2593,0;-.8704,5.0056,0;1.3001,.2469,0;-1.3012,1.7514,0;4.586,1.9362,0;4.0885,1.0688,0;4.771,1.2537,0;1.1206,5.9359,0;.6205,5.0699,0;1.9866,5.4358,0;1.4865,4.5698,0;3.0356,4.7528,0;
Duplicates	DB07901
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07901.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07901.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07901.sdf