CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189188_t0 (103439)

Formula C₄H₂N₂O₃S

MW 158.13

InChIKey PBKXDIXMFQUCHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 1.2784

PSA 107.86

MR 34.743

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.17206

PM7_Total_Energy_ev -1948.873

PM7_Electronic_Energy_ev -7845.14611

PM7_Dipole_Debye 2.9646

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.747

PM7_LUMO_Energy_ev -2.672

PM7_COSMO_Area_square_ang 160.82

PM7_COSMO_Volue_cubic_ang 154.33

PM7_Electron_Affinity_ev 2.672

PM7_Ionization_Energy_ev 10.747

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -6.7095

PM7_Electronigativity_ev 6.7095

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 5.574909009287926

OPENEYE_Name 5-nitrothiazole-2-carbaldehyde

SMILES c1c(sc(n1)C=O)[N+](=O)[O-]

Canonical_SMILES O=Cc1ncc(s1)[N](=O)O

InChI 1/C4H2N2O3S/c7-2-3-5-1-4(10-3)6(8)9/h1-2H

InChI_3D 1S/C4H3N2O3S/c7-2-3-5-1-4(10-3)6(8)9/h1-2H,(H,8,9)

AuxInfo 1/0/N:1,4,3,2,5,6,8,7,9,10/E:(8,9)/CRV:6.5/rA:12nCCCCNN+O-OOSHH/rB:d1;;s3;s1d3;s2;s6;d4;d6;s2s3;s1;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;3.0068,.5895,0;-1.466,2.2386,0;.5007,1.5426,0;-.2944,-.4041,0;2.3692,1.7486,0;

Duplicates ChEBI189188_t0;ChEBI189188_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189188_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189188_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189188_t0.sdf

Formula	C₄H₂N₂O₃S
MW	158.13
InChIKey	PBKXDIXMFQUCHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	1.2784
PSA	107.86
MR	34.743
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.17206
PM7_Total_Energy_ev	-1948.873
PM7_Electronic_Energy_ev	-7845.14611
PM7_Dipole_Debye	2.9646
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.747
PM7_LUMO_Energy_ev	-2.672
PM7_COSMO_Area_square_ang	160.82
PM7_COSMO_Volue_cubic_ang	154.33
PM7_Electron_Affinity_ev	2.672
PM7_Ionization_Energy_ev	10.747
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-6.7095
PM7_Electronigativity_ev	6.7095
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	5.574909009287926
OPENEYE_Name	5-nitrothiazole-2-carbaldehyde
SMILES	c1c(sc(n1)C=O)[N+](=O)[O-]
Canonical_SMILES	O=Cc1ncc(s1)[N](=O)O
InChI	1/C4H2N2O3S/c7-2-3-5-1-4(10-3)6(8)9/h1-2H
InChI_3D	1S/C4H3N2O3S/c7-2-3-5-1-4(10-3)6(8)9/h1-2H,(H,8,9)
AuxInfo	1/0/N:1,4,3,2,5,6,8,7,9,10/E:(8,9)/CRV:6.5/rA:12nCCCCNN+O-OOSHH/rB:d1;;s3;s1d3;s2;s6;d4;d6;s2s3;s1;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;3.0068,.5895,0;-1.466,2.2386,0;.5007,1.5426,0;-.2944,-.4041,0;2.3692,1.7486,0;
Duplicates	ChEBI189188_t0;ChEBI189188_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189188_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189188_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189188_t0.sdf