CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9529 (4347)

Formula C₁₂H₁₂BrN₃OS

MW 326.21

InChIKey UXHCYSLUHBOEGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.5

PSA 67.53

MR 75.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.16445

PM7_Total_Energy_ev -2887.55181

PM7_Electronic_Energy_ev -18821.72293

PM7_Dipole_Debye 6.05212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 284.91

PM7_COSMO_Volue_cubic_ang 314.67

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 3.4765156334964655

OPENEYE_Name (1~{Z})-1-(4-bromophenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one

SMILES c1cc(ccc1N=c2n3n(c(=O)s2)CCCC3)Br

Canonical_SMILES Brc1ccc(cc1)/N=c/1sc(=O)n2n1CCCC2

InChI 1/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2

InChI_3D 1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-

AuxInfo 1/0/N:9,10,3,4,1,2,11,12,6,5,7,8,18,13,14,15,16,17/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNOSBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s5w7;s7s11;s8s12s14;d8;s7s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:4.2873,2.4219,0;4.648,.7248,0;5.2705,2.6308,0;5.6312,.9338,0;3.981,1.4699,0;5.9475,1.8878,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.0029,1.262,0;1.736,0,0;1.736,-1.0071,0;3.0028,-2.2695,0;3.2858,-.5036,0;6.9256,2.0957,0;3.9522,2.793,0;4.4928,.2495,0;5.4237,3.1068,0;5.9647,.5612,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;

Duplicates ChEBI9529

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9529.sdf

Formula	C₁₂H₁₂BrN₃OS
MW	326.21
InChIKey	UXHCYSLUHBOEGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.5
PSA	67.53
MR	75.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.16445
PM7_Total_Energy_ev	-2887.55181
PM7_Electronic_Energy_ev	-18821.72293
PM7_Dipole_Debye	6.05212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	284.91
PM7_COSMO_Volue_cubic_ang	314.67
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	3.4765156334964655
OPENEYE_Name	(1~{Z})-1-(4-bromophenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
SMILES	c1cc(ccc1N=c2n3n(c(=O)s2)CCCC3)Br
Canonical_SMILES	Brc1ccc(cc1)/N=c/1sc(=O)n2n1CCCC2
InChI	1/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2
InChI_3D	1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-
AuxInfo	1/0/N:9,10,3,4,1,2,11,12,6,5,7,8,18,13,14,15,16,17/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNOSBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s5w7;s7s11;s8s12s14;d8;s7s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:4.2873,2.4219,0;4.648,.7248,0;5.2705,2.6308,0;5.6312,.9338,0;3.981,1.4699,0;5.9475,1.8878,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.0029,1.262,0;1.736,0,0;1.736,-1.0071,0;3.0028,-2.2695,0;3.2858,-.5036,0;6.9256,2.0957,0;3.9522,2.793,0;4.4928,.2495,0;5.4237,3.1068,0;5.9647,.5612,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;
Duplicates	ChEBI9529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9529.sdf