CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02491_p0 (2763)

Formula C₂₅H₃₀ClN₅O

MW 452

InChIKey CJSSYVIHFXDFFC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 5.3203

PSA 76.3

MR 133.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.99402

PM7_Total_Energy_ev -4967.88604

PM7_Electronic_Energy_ev -43300.74596

PM7_Dipole_Debye 2.24493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 481.44

PM7_COSMO_Volue_cubic_ang 552.47

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 2.9332851552308896

OPENEYE_Name 4-[4-(1-amino-1-methyl-ethyl)phenyl]-5-chloro-~{N}-[4-(2-morpholinoethyl)phenyl]pyrimidin-2-amine

SMILES c1cc(ccc1c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)C(C)(C)N

Canonical_SMILES Clc1cnc(nc1c1ccc(cc1)C(N)(C)C)Nc1ccc(cc1)CCN1CCOCC1

InChI 1/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)

AuxInfo 1/1/N:21,22,5,6,1,2,3,4,7,8,23,24,17,18,19,20,9,11,10,12,13,14,15,16,25,32,29,26,30,27,28,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;s10s14;;;;s17;s18;;;s11;s23;s12s21s22;s9d16;d15s16;s17s18s24;s25;s13s16;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-1.4976,0;5.205,-.0101,0;.8674,-3.508,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;8.6648,-1.0176,0;7.7929,-2.5176,0;9.5338,-1.5227,0;8.662,-3.0228,0;1.8674,-5.258,0;-.1326,-5.258,0;6.0696,-.5126,0;6.9341,-1.0151,0;.8674,-5.258,0;.8674,1.5126,0;1.7348,0,0;7.7987,-1.5176,0;.8674,-6.258,0;2.6023,1.5026,0;9.5369,-2.5279,0;-.8653,-.5012,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;8.3437,-.6343,0;8.9869,-.6352,0;7.6201,-2.9868,0;7.3009,-2.4285,0;9.7053,-1.053,0;10.0263,-1.609,0;8.9808,-3.408,0;8.3387,-3.4042,0;1.8674,-4.758,0;1.8674,-5.758,0;2.3674,-5.258,0;-.1326,-5.758,0;-.1326,-4.758,0;-.6326,-5.258,0;6.3208,-.0803,0;5.8183,-.9449,0;7.1854,-.5828,0;6.6829,-1.4474,0;1.3004,-6.508,0;.4344,-6.508,0;2.6037,2.0026,0;

Duplicates DB02491_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p0.sdf

Formula	C₂₅H₃₀ClN₅O
MW	452
InChIKey	CJSSYVIHFXDFFC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	5.3203
PSA	76.3
MR	133.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.99402
PM7_Total_Energy_ev	-4967.88604
PM7_Electronic_Energy_ev	-43300.74596
PM7_Dipole_Debye	2.24493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	481.44
PM7_COSMO_Volue_cubic_ang	552.47
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	2.9332851552308896
OPENEYE_Name	4-[4-(1-amino-1-methyl-ethyl)phenyl]-5-chloro-~{N}-[4-(2-morpholinoethyl)phenyl]pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)C(C)(C)N
Canonical_SMILES	Clc1cnc(nc1c1ccc(cc1)C(N)(C)C)Nc1ccc(cc1)CCN1CCOCC1
InChI	1/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
AuxInfo	1/1/N:21,22,5,6,1,2,3,4,7,8,23,24,17,18,19,20,9,11,10,12,13,14,15,16,25,32,29,26,30,27,28,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;s10s14;;;;s17;s18;;;s11;s23;s12s21s22;s9d16;d15s16;s17s18s24;s25;s13s16;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-1.4976,0;5.205,-.0101,0;.8674,-3.508,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;8.6648,-1.0176,0;7.7929,-2.5176,0;9.5338,-1.5227,0;8.662,-3.0228,0;1.8674,-5.258,0;-.1326,-5.258,0;6.0696,-.5126,0;6.9341,-1.0151,0;.8674,-5.258,0;.8674,1.5126,0;1.7348,0,0;7.7987,-1.5176,0;.8674,-6.258,0;2.6023,1.5026,0;9.5369,-2.5279,0;-.8653,-.5012,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;8.3437,-.6343,0;8.9869,-.6352,0;7.6201,-2.9868,0;7.3009,-2.4285,0;9.7053,-1.053,0;10.0263,-1.609,0;8.9808,-3.408,0;8.3387,-3.4042,0;1.8674,-4.758,0;1.8674,-5.758,0;2.3674,-5.258,0;-.1326,-5.758,0;-.1326,-4.758,0;-.6326,-5.258,0;6.3208,-.0803,0;5.8183,-.9449,0;7.1854,-.5828,0;6.6829,-1.4474,0;1.3004,-6.508,0;.4344,-6.508,0;2.6037,2.0026,0;
Duplicates	DB02491_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p0.sdf