CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192640 (106204)

Formula C₁₉H₁₉N₅OS

MW 365.45

InChIKey BHBOSTKQCZEAJM-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.6351

PSA 89.6

MR 111.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.23302

PM7_Total_Energy_ev -3991.96814

PM7_Electronic_Energy_ev -30392.56528

PM7_Dipole_Debye 2.78918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 382.06

PM7_COSMO_Volue_cubic_ang 421.52

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.7693502392645764

OPENEYE_Name ~{N}-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

SMILES c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4ccccc4

Canonical_SMILES O=C(N1CCN(CC1)c1snc(n1)c1ccccc1)Nc1ccccc1

InChI 1/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)/f/h20H

InChI_3D 1S/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,16,17,11,12,13,15,14,24,20,21,23,22,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;;s16;s17;s13d14;d13;s14s16s17;s15s18s19;s12s15;d15;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:-1.4077,-5.4681,0;.0014,6.023,0;-1.8156,-4.555,0;-.4136,-5.5771,0;.8689,5.5255,0;-.8661,5.5255,0;-1.2234,-3.7428,0;.1786,-4.7649,0;.8689,4.5203,0;-.8661,4.5203,0;-.2233,-3.8436,0;.0014,4.0126,0;.3657,-3.0355,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0567,-2.0829,0;1.3673,-3.0383,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;1.7334,3.0126,0;1.6785,-2.0832,0;-1.7022,-5.8721,0;.0014,6.523,0;-2.3128,-4.5027,0;-.2116,-6.0345,0;1.3015,5.7761,0;-1.2988,5.7761,0;-1.4274,-3.2863,0;.6756,-4.8194,0;1.3026,4.2716,0;-1.2999,4.2716,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4316,2.7626,0;

Duplicates ChEBI192640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192640.sdf

Formula	C₁₉H₁₉N₅OS
MW	365.45
InChIKey	BHBOSTKQCZEAJM-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.6351
PSA	89.6
MR	111.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.23302
PM7_Total_Energy_ev	-3991.96814
PM7_Electronic_Energy_ev	-30392.56528
PM7_Dipole_Debye	2.78918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	382.06
PM7_COSMO_Volue_cubic_ang	421.52
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.7693502392645764
OPENEYE_Name	~{N}-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4ccccc4
Canonical_SMILES	O=C(N1CCN(CC1)c1snc(n1)c1ccccc1)Nc1ccccc1
InChI	1/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)/f/h20H
InChI_3D	1S/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,16,17,11,12,13,15,14,24,20,21,23,22,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;;s16;s17;s13d14;d13;s14s16s17;s15s18s19;s12s15;d15;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:-1.4077,-5.4681,0;.0014,6.023,0;-1.8156,-4.555,0;-.4136,-5.5771,0;.8689,5.5255,0;-.8661,5.5255,0;-1.2234,-3.7428,0;.1786,-4.7649,0;.8689,4.5203,0;-.8661,4.5203,0;-.2233,-3.8436,0;.0014,4.0126,0;.3657,-3.0355,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0567,-2.0829,0;1.3673,-3.0383,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;1.7334,3.0126,0;1.6785,-2.0832,0;-1.7022,-5.8721,0;.0014,6.523,0;-2.3128,-4.5027,0;-.2116,-6.0345,0;1.3015,5.7761,0;-1.2988,5.7761,0;-1.4274,-3.2863,0;.6756,-4.8194,0;1.3026,4.2716,0;-1.2999,4.2716,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4316,2.7626,0;
Duplicates	ChEBI192640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192640.sdf