CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06395_p7_t0 (5818)

Formula C₂₁H₂₃N₄OS

MW 379.5

InChIKey TYBHXIFFPVFXQW-TUXWUKIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.6614

PSA 98.27

MR 119.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.8488

PM7_Total_Energy_ev -4099.70283

PM7_Electronic_Energy_ev -36258.68828

PM7_Dipole_Debye 11.69714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.114

PM7_LUMO_Energy_ev -4.145

PM7_COSMO_Area_square_ang 373.66

PM7_COSMO_Volue_cubic_ang 458.43

PM7_Electron_Affinity_ev 4.145

PM7_Ionization_Energy_ev 11.114

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -7.6295

PM7_Electronigativity_ev 7.6295

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 8.352600121968718

OPENEYE_Name [4-[2-(2,4-dimethylphenoxy)phenyl]thiazol-2-yl]-hexahydropyrimidin-2-ylidene-ammonium

SMILES c1ccc(c(c1)c2csc(n2)[NH+]=C3NCCCN3)Oc4ccc(cc4C)C

Canonical_SMILES Cc1ccc(c(c1)C)Oc1ccccc1c1csc(n1)[NH]=C1NCCCN1

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)/p+1/fC21H23N4OS/h22-23,25H/q+1

InChI_3D 1S/C21H23N4OS/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/h3-4,6-9,12-13,22-23,25H,5,10-11H2,1-2H3

AuxInfo 1/1/N:20,21,1,2,17,3,5,4,6,18,19,7,8,10,11,9,14,13,12,16,15,24,25,22,23,26,27/E:(10,11)(22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNN+NNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s7;d5s9;s6d11;d8s9;;;;s17;s17;s10;s11;s14d15;s15d16;s16s18;s16s19;s12s13;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s23;/rC:7.4508,1.7804,0;8.041,.9731,0;6.456,1.6787,0;8.5414,-3.7846,0;7.6322,.0548,0;7.9505,-2.9715,0;7.1378,-4.8045,0;4.5487,-.2052,0;6.0472,.7604,0;8.132,-4.6971,0;6.5469,-3.9914,0;6.6332,-.0562,0;6.9502,-3.0707,0;5.0523,.6587,0;3.4668,1.0001,0;1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;8.7199,-5.506,0;5.5527,-4.0989,0;4.3834,1.404,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;5.9215,-1.655,0;3.5699,.0009,0;7.6541,2.2372,0;8.5382,1.0261,0;6.1626,2.0836,0;9.0387,-3.7331,0;7.9273,-.3488,0;8.1552,-2.5153,0;6.9351,-5.2616,0;4.7515,-.6622,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;8.3154,-5.8,0;9.1243,-5.2121,0;9.0138,-5.9105,0;5.4989,-3.6018,0;5.6065,-4.596,0;5.0556,-4.1526,0;.8674,2.0126,0;2.1675,-.2506,0;2.6037,2.0026,0;

Duplicates DB06395_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p7_t0.sdf

Formula	C₂₁H₂₃N₄OS
MW	379.5
InChIKey	TYBHXIFFPVFXQW-TUXWUKIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.6614
PSA	98.27
MR	119.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.8488
PM7_Total_Energy_ev	-4099.70283
PM7_Electronic_Energy_ev	-36258.68828
PM7_Dipole_Debye	11.69714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.114
PM7_LUMO_Energy_ev	-4.145
PM7_COSMO_Area_square_ang	373.66
PM7_COSMO_Volue_cubic_ang	458.43
PM7_Electron_Affinity_ev	4.145
PM7_Ionization_Energy_ev	11.114
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-7.6295
PM7_Electronigativity_ev	7.6295
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	8.352600121968718
OPENEYE_Name	[4-[2-(2,4-dimethylphenoxy)phenyl]thiazol-2-yl]-hexahydropyrimidin-2-ylidene-ammonium
SMILES	c1ccc(c(c1)c2csc(n2)[NH+]=C3NCCCN3)Oc4ccc(cc4C)C
Canonical_SMILES	Cc1ccc(c(c1)C)Oc1ccccc1c1csc(n1)[NH]=C1NCCCN1
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)/p+1/fC21H23N4OS/h22-23,25H/q+1
InChI_3D	1S/C21H23N4OS/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/h3-4,6-9,12-13,22-23,25H,5,10-11H2,1-2H3
AuxInfo	1/1/N:20,21,1,2,17,3,5,4,6,18,19,7,8,10,11,9,14,13,12,16,15,24,25,22,23,26,27/E:(10,11)(22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNN+NNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s7;d5s9;s6d11;d8s9;;;;s17;s17;s10;s11;s14d15;s15d16;s16s18;s16s19;s12s13;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s23;/rC:7.4508,1.7804,0;8.041,.9731,0;6.456,1.6787,0;8.5414,-3.7846,0;7.6322,.0548,0;7.9505,-2.9715,0;7.1378,-4.8045,0;4.5487,-.2052,0;6.0472,.7604,0;8.132,-4.6971,0;6.5469,-3.9914,0;6.6332,-.0562,0;6.9502,-3.0707,0;5.0523,.6587,0;3.4668,1.0001,0;1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;8.7199,-5.506,0;5.5527,-4.0989,0;4.3834,1.404,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;5.9215,-1.655,0;3.5699,.0009,0;7.6541,2.2372,0;8.5382,1.0261,0;6.1626,2.0836,0;9.0387,-3.7331,0;7.9273,-.3488,0;8.1552,-2.5153,0;6.9351,-5.2616,0;4.7515,-.6622,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;8.3154,-5.8,0;9.1243,-5.2121,0;9.0138,-5.9105,0;5.4989,-3.6018,0;5.6065,-4.596,0;5.0556,-4.1526,0;.8674,2.0126,0;2.1675,-.2506,0;2.6037,2.0026,0;
Duplicates	DB06395_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06395_p7_t0.sdf