CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06395_p0_t1 (5817)

Formula C₂₁H₂₂N₄OS

MW 378.49

InChIKey TYBHXIFFPVFXQW-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.8178

PSA 86.78

MR 119.338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.95565

PM7_Total_Energy_ev -4091.4015

PM7_Electronic_Energy_ev -34963.49409

PM7_Dipole_Debye 4.04645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 389.11

PM7_COSMO_Volue_cubic_ang 456.84

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.58004854461892

OPENEYE_Name 4-[2-(2,4-dimethylphenoxy)phenyl]-~{N}-(1,4,5,6-tetrahydropyrimidin-2-yl)thiazol-2-amine

SMILES c1ccc(c(c1)c2csc(n2)NC3=NCCCN3)Oc4ccc(cc4C)C

Canonical_SMILES Cc1ccc(c(c1)C)Oc1ccccc1c1csc(n1)NC1=NCCCN1

InChI 1/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)/f/h22,25H

InChI_3D 1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)

AuxInfo 1/1/N:20,21,1,2,17,3,5,4,6,18,19,7,8,10,11,9,14,13,12,16,15,23,24,22,25,26,27/E:(10,11)(22,23)/F:20,21,1,2,17,3,5,4,6,19,18,7,8,10,11,9,14,13,12,16,15,24,23,22,25,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s7;d5s9;s6d11;d8s9;;;;s17;s17;s10;s11;s14d15;d16s18;s16s19;s15s16;s12s13;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:7.4508,1.7804,0;8.041,.9731,0;6.456,1.6787,0;8.1005,-3.1779,0;7.6322,.0548,0;7.5096,-2.3647,0;6.6969,-4.1978,0;4.5487,-.2052,0;6.0472,.7604,0;7.6911,-4.0903,0;6.106,-3.3846,0;6.6332,-.0562,0;6.5094,-2.4639,0;5.0523,.6587,0;3.4668,1.0001,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;8.279,-4.8993,0;5.1118,-3.4921,0;4.3834,1.404,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;5.9215,-1.655,0;3.5699,.0009,0;7.6541,2.2372,0;8.5382,1.0261,0;6.1626,2.0836,0;8.5978,-3.1263,0;7.9273,-.3488,0;7.7143,-1.9085,0;6.4942,-4.6549,0;4.7515,-.6622,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;8.6835,-4.6054,0;7.8745,-5.1932,0;8.5729,-5.3038,0;5.0581,-2.995,0;5.1656,-3.9892,0;4.6147,-3.5459,0;.8674,2.0126,0;2.6037,2.0026,0;

Duplicates DB06395_p0_t1;DB06395_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p0_t1.sdf

Formula	C₂₁H₂₂N₄OS
MW	378.49
InChIKey	TYBHXIFFPVFXQW-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.8178
PSA	86.78
MR	119.338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.95565
PM7_Total_Energy_ev	-4091.4015
PM7_Electronic_Energy_ev	-34963.49409
PM7_Dipole_Debye	4.04645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	389.11
PM7_COSMO_Volue_cubic_ang	456.84
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.58004854461892
OPENEYE_Name	4-[2-(2,4-dimethylphenoxy)phenyl]-~{N}-(1,4,5,6-tetrahydropyrimidin-2-yl)thiazol-2-amine
SMILES	c1ccc(c(c1)c2csc(n2)NC3=NCCCN3)Oc4ccc(cc4C)C
Canonical_SMILES	Cc1ccc(c(c1)C)Oc1ccccc1c1csc(n1)NC1=NCCCN1
InChI	1/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)/f/h22,25H
InChI_3D	1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
AuxInfo	1/1/N:20,21,1,2,17,3,5,4,6,18,19,7,8,10,11,9,14,13,12,16,15,23,24,22,25,26,27/E:(10,11)(22,23)/F:20,21,1,2,17,3,5,4,6,19,18,7,8,10,11,9,14,13,12,16,15,24,23,22,25,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s7;d5s9;s6d11;d8s9;;;;s17;s17;s10;s11;s14d15;d16s18;s16s19;s15s16;s12s13;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:7.4508,1.7804,0;8.041,.9731,0;6.456,1.6787,0;8.1005,-3.1779,0;7.6322,.0548,0;7.5096,-2.3647,0;6.6969,-4.1978,0;4.5487,-.2052,0;6.0472,.7604,0;7.6911,-4.0903,0;6.106,-3.3846,0;6.6332,-.0562,0;6.5094,-2.4639,0;5.0523,.6587,0;3.4668,1.0001,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;8.279,-4.8993,0;5.1118,-3.4921,0;4.3834,1.404,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;5.9215,-1.655,0;3.5699,.0009,0;7.6541,2.2372,0;8.5382,1.0261,0;6.1626,2.0836,0;8.5978,-3.1263,0;7.9273,-.3488,0;7.7143,-1.9085,0;6.4942,-4.6549,0;4.7515,-.6622,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;8.6835,-4.6054,0;7.8745,-5.1932,0;8.5729,-5.3038,0;5.0581,-2.995,0;5.1656,-3.9892,0;4.6147,-3.5459,0;.8674,2.0126,0;2.6037,2.0026,0;
Duplicates	DB06395_p0_t1;DB06395_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p0_t1.sdf