CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05944_p0 (5604)

Formula C₂₂H₁₉ClN₆O₂S

MW 466.94

InChIKey UWXSAYUXVSFDBQ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.8305

PSA 121.79

MR 130.451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.08778

PM7_Total_Energy_ev -5107.62909

PM7_Electronic_Energy_ev -41842.5157

PM7_Dipole_Debye 6.13133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 455.75

PM7_COSMO_Volue_cubic_ang 513.49

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 3.4902702750105234

OPENEYE_Name ~{N}4-[3-chloro-4-(thiazol-2-ylmethoxy)phenyl]-~{N}6-[(4~{R})-4-methyl-4,5-dihydrooxazol-2-yl]quinazoline-4,6-diamine

SMILES c1cc(cc2c1ncnc2Nc3ccc(c(c3)Cl)OCc4nccs4)NC5=NC(CO5)C

Canonical_SMILES C[C@@H]1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1

InChI 1/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/f/h28-29H

InChI_3D 1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1

AuxInfo 1/1/N:21,2,3,1,4,7,8,5,6,19,22,9,20,12,13,10,15,11,14,17,16,18,32,23,24,25,26,27,28,30,29,31/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d7;;s5;s1d10;s2d5;s3d6;s4;s6d14;s10;;;;s19;s20;s17;s7d17;d9s11;s9d16;d18s20;s13s16;s12s18;s18s19;s14s22;s8s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s21;s21;s21;s22;s22;s27;s28;/rC:.8679,1.5135,0;0,1.0056,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;3.4711,-3.0042,0;5.588,-7.0425,0;6.588,-7.0368,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;6.0829,-5.498,0;-1.732,-.0025,0;-3.3163,.334,0;-2.8187,1.2014,0;-2.2796,2.8663,0;6.0786,-4.498,0;5.2757,-6.091,0;2.6012,1.5123,0;3.4748,.0023,0;-1.8392,.9934,0;2.6037,-1.4989,0;-.8653,-.5013,0;-2.6495,-.4115,0;6.0743,-3.498,0;6.8975,-6.0857,0;4.3407,-4.5107,0;.8679,2.0135,0;-.4337,1.2543,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;3.0377,-3.2535,0;5.2959,-7.4483,0;6.883,-7.4406,0;3.9064,1.258,0;-3.721,.6276,0;-3.6513,-.0372,0;-3.2759,1.4039,0;-1.8039,2.7123,0;-2.7553,3.0203,0;-2.1256,3.342,0;6.5786,-4.4959,0;5.5786,-4.5002,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates DB05944_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05944_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05944_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05944_p0.sdf

Formula	C₂₂H₁₉ClN₆O₂S
MW	466.94
InChIKey	UWXSAYUXVSFDBQ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.8305
PSA	121.79
MR	130.451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.08778
PM7_Total_Energy_ev	-5107.62909
PM7_Electronic_Energy_ev	-41842.5157
PM7_Dipole_Debye	6.13133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	455.75
PM7_COSMO_Volue_cubic_ang	513.49
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	3.4902702750105234
OPENEYE_Name	~{N}4-[3-chloro-4-(thiazol-2-ylmethoxy)phenyl]-~{N}6-[(4~{R})-4-methyl-4,5-dihydrooxazol-2-yl]quinazoline-4,6-diamine
SMILES	c1cc(cc2c1ncnc2Nc3ccc(c(c3)Cl)OCc4nccs4)NC5=NC(CO5)C
Canonical_SMILES	C[C@@H]1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1
InChI	1/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/f/h28-29H
InChI_3D	1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1
AuxInfo	1/1/N:21,2,3,1,4,7,8,5,6,19,22,9,20,12,13,10,15,11,14,17,16,18,32,23,24,25,26,27,28,30,29,31/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d7;;s5;s1d10;s2d5;s3d6;s4;s6d14;s10;;;;s19;s20;s17;s7d17;d9s11;s9d16;d18s20;s13s16;s12s18;s18s19;s14s22;s8s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s21;s21;s21;s22;s22;s27;s28;/rC:.8679,1.5135,0;0,1.0056,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;3.4711,-3.0042,0;5.588,-7.0425,0;6.588,-7.0368,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;6.0829,-5.498,0;-1.732,-.0025,0;-3.3163,.334,0;-2.8187,1.2014,0;-2.2796,2.8663,0;6.0786,-4.498,0;5.2757,-6.091,0;2.6012,1.5123,0;3.4748,.0023,0;-1.8392,.9934,0;2.6037,-1.4989,0;-.8653,-.5013,0;-2.6495,-.4115,0;6.0743,-3.498,0;6.8975,-6.0857,0;4.3407,-4.5107,0;.8679,2.0135,0;-.4337,1.2543,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;3.0377,-3.2535,0;5.2959,-7.4483,0;6.883,-7.4406,0;3.9064,1.258,0;-3.721,.6276,0;-3.6513,-.0372,0;-3.2759,1.4039,0;-1.8039,2.7123,0;-2.7553,3.0203,0;-2.1256,3.342,0;6.5786,-4.4959,0;5.5786,-4.5002,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	DB05944_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05944_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05944_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05944_p0.sdf