CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06134 (5660)

Formula C₁₈H₁₅ClN₆OS₂

MW 430.93

InChIKey FAYAUAZLLLJJGH-LUEPHQCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.3188

PSA 148.31

MR 115.418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.34011

PM7_Total_Energy_ev -4445.14312

PM7_Electronic_Energy_ev -33201.98407

PM7_Dipole_Debye 5.02042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 415.74

PM7_COSMO_Volue_cubic_ang 461.2

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.6038839933073064

OPENEYE_Name 1-(3-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]thiazol-2-yl]urea

SMILES c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3

Canonical_SMILES O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)Cl

InChI 1/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)/f/h20,24-25H

InChI_3D 1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)

AuxInfo 1/1/N:1,3,2,17,4,18,7,5,6,8,12,10,13,9,11,14,16,15,28,23,19,20,21,22,24,25,26,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOSSClHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s4;s2d5;d9;d3s5;d6;s11;;;s13;s17;s6d15;d8s9;s8d14;s10s16;s14s18;s15s16;d16;s7s11;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s22;s23;s24;/rC:-5.9393,.5943,0;-5.5349,1.5089,0;-6.939,.4895,0;2.6938,-.3125,0;-7.1199,2.215,0;-1.8316,5.0087,0;3.2858,.5023,0;;1.736,-.0012,0;-6.1202,2.3198,0;1.736,1.0058,0;-7.5344,1.2993,0;-1.7301,4.0138,0;.868,1.5138,0;-3.3142,4.3511,0;-4.7172,3.3355,0;-.864,3.5138,0;.002,3.0138,0;-2.811,5.2172,0;.868,-.4978,0;0,1.0058,0;-5.7119,3.2327,0;.868,2.5138,0;-4.3089,4.2483,0;-4.1308,2.5255,0;2.6938,1.3169,0;-2.6426,3.6042,0;-8.5289,1.195,0;-5.6449,.1901,0;-5.0376,1.561,0;-7.1411,.0321,0;2.8483,-.788,0;-7.4125,2.6204,0;-1.4594,5.3426,0;3.7858,.5023,0;-.4327,-.2506,0;-.614,3.9468,0;-1.114,3.0808,0;.252,3.4468,0;-.248,2.5808,0;-6.0051,3.6377,0;1.301,2.7638,0;-4.6021,4.6533,0;

Duplicates DB06134

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06134.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06134.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06134.sdf

Formula	C₁₈H₁₅ClN₆OS₂
MW	430.93
InChIKey	FAYAUAZLLLJJGH-LUEPHQCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.3188
PSA	148.31
MR	115.418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.34011
PM7_Total_Energy_ev	-4445.14312
PM7_Electronic_Energy_ev	-33201.98407
PM7_Dipole_Debye	5.02042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	415.74
PM7_COSMO_Volue_cubic_ang	461.2
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.6038839933073064
OPENEYE_Name	1-(3-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]thiazol-2-yl]urea
SMILES	c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3
Canonical_SMILES	O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)Cl
InChI	1/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)/f/h20,24-25H
InChI_3D	1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
AuxInfo	1/1/N:1,3,2,17,4,18,7,5,6,8,12,10,13,9,11,14,16,15,28,23,19,20,21,22,24,25,26,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOSSClHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s4;s2d5;d9;d3s5;d6;s11;;;s13;s17;s6d15;d8s9;s8d14;s10s16;s14s18;s15s16;d16;s7s11;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s22;s23;s24;/rC:-5.9393,.5943,0;-5.5349,1.5089,0;-6.939,.4895,0;2.6938,-.3125,0;-7.1199,2.215,0;-1.8316,5.0087,0;3.2858,.5023,0;;1.736,-.0012,0;-6.1202,2.3198,0;1.736,1.0058,0;-7.5344,1.2993,0;-1.7301,4.0138,0;.868,1.5138,0;-3.3142,4.3511,0;-4.7172,3.3355,0;-.864,3.5138,0;.002,3.0138,0;-2.811,5.2172,0;.868,-.4978,0;0,1.0058,0;-5.7119,3.2327,0;.868,2.5138,0;-4.3089,4.2483,0;-4.1308,2.5255,0;2.6938,1.3169,0;-2.6426,3.6042,0;-8.5289,1.195,0;-5.6449,.1901,0;-5.0376,1.561,0;-7.1411,.0321,0;2.8483,-.788,0;-7.4125,2.6204,0;-1.4594,5.3426,0;3.7858,.5023,0;-.4327,-.2506,0;-.614,3.9468,0;-1.114,3.0808,0;.252,3.4468,0;-.248,2.5808,0;-6.0051,3.6377,0;1.301,2.7638,0;-4.6021,4.6533,0;
Duplicates	DB06134
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06134.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06134.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06134.sdf