CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186569_p7 (101086)

Formula C₁₁H₁₂ClN₄OS

MW 283.76

InChIKey TVAVHKYHDDSTHL-TYHBREAKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.2566

PSA 113.22

MR 73.3456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.72633

PM7_Total_Energy_ev -2987.50994

PM7_Electronic_Energy_ev -19703.17349

PM7_Dipole_Debye 6.10822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.069

PM7_LUMO_Energy_ev -4.695

PM7_COSMO_Area_square_ang 280.88

PM7_COSMO_Volue_cubic_ang 309.29

PM7_Electron_Affinity_ev 4.695

PM7_Ionization_Energy_ev 12.069

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -8.382

PM7_Electronigativity_ev 8.382

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 9.52779007323027

OPENEYE_Name (~{Z})-[amino-[2-(4-chloropyrazol-1-yl)-6-methylsulfanyl-phenyl]methylene]-hydroxy-ammonium

SMILES c1cc(c(c(c1)SC)C(=[NH+]O)N)n2cc(cn2)Cl

Canonical_SMILES O/[NH]=C(/c1c(SC)cccc1n1ncc(c1)Cl)N

InChI 1/C11H11ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,17H,1H3,(H2,13,15)/p+1/fC11H12ClN4OS/h15H,13H2/q+1

InChI_3D 1S/C11H12ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,15,17H,13H2,1H3/b15-11-

AuxInfo 1/1/N:11,1,2,3,4,5,9,7,8,6,10,18,15,12,13,14,16,17/F:m/rA:30nCCCCCCCCCCCNN+NNOSClHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;s4d5;s6;;d4;w10;s5s7s12;s10;s13;s8s11;s9;s1;s2;s3;s4;s5;s11;s11;s11;s15;s15;s16;s13;/rC:3.9608,.8939,0;3.008,.5904,0;4.1726,1.8766,0;-.3065,.9518,0;1.0015,0,0;2.4766,2.2421,0;2.2648,1.2595,0;3.4316,2.5556,0;;1.176,3.413,0;4.5942,3.8395,0;.5008,1.5426,0;.2249,3.1039,0;1.3133,.9518,0;1.3838,4.3911,0;-.5183,3.7729,0;3.6423,3.5332,0;-.5888,-.8082,0;4.331,.5578,0;2.9026,.1016,0;4.6491,2.0283,0;-.7821,1.1061,0;1.2949,-.4049,0;4.7474,3.3635,0;4.4411,4.3155,0;5.0702,3.9926,0;1.8593,4.5457,0;1.0122,4.7257,0;-.9938,3.6184,0;.121,2.6148,0;

Duplicates ChEBI186569_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p7.sdf

Formula	C₁₁H₁₂ClN₄OS
MW	283.76
InChIKey	TVAVHKYHDDSTHL-TYHBREAKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.2566
PSA	113.22
MR	73.3456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.72633
PM7_Total_Energy_ev	-2987.50994
PM7_Electronic_Energy_ev	-19703.17349
PM7_Dipole_Debye	6.10822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.069
PM7_LUMO_Energy_ev	-4.695
PM7_COSMO_Area_square_ang	280.88
PM7_COSMO_Volue_cubic_ang	309.29
PM7_Electron_Affinity_ev	4.695
PM7_Ionization_Energy_ev	12.069
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-8.382
PM7_Electronigativity_ev	8.382
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	9.52779007323027
OPENEYE_Name	(~{Z})-[amino-[2-(4-chloropyrazol-1-yl)-6-methylsulfanyl-phenyl]methylene]-hydroxy-ammonium
SMILES	c1cc(c(c(c1)SC)C(=[NH+]O)N)n2cc(cn2)Cl
Canonical_SMILES	O/[NH]=C(/c1c(SC)cccc1n1ncc(c1)Cl)N
InChI	1/C11H11ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,17H,1H3,(H2,13,15)/p+1/fC11H12ClN4OS/h15H,13H2/q+1
InChI_3D	1S/C11H12ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,15,17H,13H2,1H3/b15-11-
AuxInfo	1/1/N:11,1,2,3,4,5,9,7,8,6,10,18,15,12,13,14,16,17/F:m/rA:30nCCCCCCCCCCCNN+NNOSClHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;s4d5;s6;;d4;w10;s5s7s12;s10;s13;s8s11;s9;s1;s2;s3;s4;s5;s11;s11;s11;s15;s15;s16;s13;/rC:3.9608,.8939,0;3.008,.5904,0;4.1726,1.8766,0;-.3065,.9518,0;1.0015,0,0;2.4766,2.2421,0;2.2648,1.2595,0;3.4316,2.5556,0;;1.176,3.413,0;4.5942,3.8395,0;.5008,1.5426,0;.2249,3.1039,0;1.3133,.9518,0;1.3838,4.3911,0;-.5183,3.7729,0;3.6423,3.5332,0;-.5888,-.8082,0;4.331,.5578,0;2.9026,.1016,0;4.6491,2.0283,0;-.7821,1.1061,0;1.2949,-.4049,0;4.7474,3.3635,0;4.4411,4.3155,0;5.0702,3.9926,0;1.8593,4.5457,0;1.0122,4.7257,0;-.9938,3.6184,0;.121,2.6148,0;
Duplicates	ChEBI186569_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p7.sdf