CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07460 (6908)

Formula C₂₃H₂₅ClN₆O₃

MW 468.94

InChIKey UYJNQQDJUOUFQJ-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 4.4239

PSA 100.64

MR 131.345

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.44113

PM7_Total_Energy_ev -5430.9589

PM7_Electronic_Energy_ev -48009.00677

PM7_Dipole_Debye 6.44028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.944

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 461.92

PM7_COSMO_Volue_cubic_ang 538.33

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 7.944

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 2.6295998122653317

OPENEYE_Name 2-[[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1

InChI 1/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)/f/h25,27-28H

InChI_3D 1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

AuxInfo 1/1/N:22,23,1,2,3,5,4,6,18,19,20,21,7,8,10,9,14,11,12,13,15,17,16,33,29,24,27,28,25,26,30,32,31/E:(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;s6;s7d12;d8;s14;;s9;;;s18;s19;;;s8d16;d15s16;s10s18s19;s11s15;s12s16;s17s22;d17;s20s21;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;s29;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;3.4815,4.0001,0;2.6069,-1.5002,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;1.7394,-3.0027,0;2.6199,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;1.7346,3.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8748,-3.5053,0;1.7633,6.0115,0;3.4983,5.9988,0;1.7707,7.0167,0;3.5056,7.004,0;.0132,-5.0078,0;.0026,3.0152,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;.8674,-1.4976,0;2.6023,1.5026,0;.8778,-4.5053,0;.0073,-3.0078,0;2.6418,7.518,0;.8657,2.5102,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;3.916,4.2476,0;2.6083,-1.0002,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;1.5898,5.5426,0;1.2715,6.1014,0;3.9914,6.0816,0;3.665,5.5274,0;1.2778,6.9325,0;1.6012,7.4871,0;3.6819,7.4719,0;3.9972,6.9126,0;.2645,-5.4401,0;-.2381,-4.5756,0;-.4191,-5.2591,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.4344,-1.7476,0;3.0346,1.2513,0;1.3115,-4.754,0;

Duplicates DB07460

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07460.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07460.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07460.sdf

Formula	C₂₃H₂₅ClN₆O₃
MW	468.94
InChIKey	UYJNQQDJUOUFQJ-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	4.4239
PSA	100.64
MR	131.345
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.44113
PM7_Total_Energy_ev	-5430.9589
PM7_Electronic_Energy_ev	-48009.00677
PM7_Dipole_Debye	6.44028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.944
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	461.92
PM7_COSMO_Volue_cubic_ang	538.33
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	7.944
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	2.6295998122653317
OPENEYE_Name	2-[[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1
InChI	1/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)/f/h25,27-28H
InChI_3D	1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
AuxInfo	1/1/N:22,23,1,2,3,5,4,6,18,19,20,21,7,8,10,9,14,11,12,13,15,17,16,33,29,24,27,28,25,26,30,32,31/E:(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;s6;s7d12;d8;s14;;s9;;;s18;s19;;;s8d16;d15s16;s10s18s19;s11s15;s12s16;s17s22;d17;s20s21;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;s29;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;3.4815,4.0001,0;2.6069,-1.5002,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;1.7394,-3.0027,0;2.6199,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;1.7346,3.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8748,-3.5053,0;1.7633,6.0115,0;3.4983,5.9988,0;1.7707,7.0167,0;3.5056,7.004,0;.0132,-5.0078,0;.0026,3.0152,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;.8674,-1.4976,0;2.6023,1.5026,0;.8778,-4.5053,0;.0073,-3.0078,0;2.6418,7.518,0;.8657,2.5102,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;3.916,4.2476,0;2.6083,-1.0002,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;1.5898,5.5426,0;1.2715,6.1014,0;3.9914,6.0816,0;3.665,5.5274,0;1.2778,6.9325,0;1.6012,7.4871,0;3.6819,7.4719,0;3.9972,6.9126,0;.2645,-5.4401,0;-.2381,-4.5756,0;-.4191,-5.2591,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.4344,-1.7476,0;3.0346,1.2513,0;1.3115,-4.754,0;
Duplicates	DB07460
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07460.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07460.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07460.sdf