CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190665_p0_t1 (104598)

Formula C₁₁H₁₂N₂OS₂

MW 252.35

InChIKey VGMQUMSXVNPIFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.4281

PSA 94

MR 66.885

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.39791

PM7_Total_Energy_ev -2532.2021

PM7_Electronic_Energy_ev -15977.56548

PM7_Dipole_Debye 2.31383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 259.39

PM7_COSMO_Volue_cubic_ang 291.02

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.426323210131817

OPENEYE_Name (2~{Z})-2-cyclopropylimino-3-(2-thienylmethyl)thiazol-4-ol

SMILES c1cc(sc1)Cn2c(csc2=NC3CC3)O

Canonical_SMILES Oc1cs/c(=NC2CC2)/n1Cc1cccs1

InChI 1/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,7-8,14H,3-4,6H2

InChI_3D 1S/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,7-8,14H,3-4,6H2/b12-11-

AuxInfo 1/0/N:1,2,8,9,3,11,5,10,4,6,7,12,13,14,15,16/E:(3,4)/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;s8;s8s9;s4;w7s10;s6s7s11;s6;s3s4;s5s7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s11;s11;s14;/rC:3.4864,-2.5739,0;3.1767,-1.6215,0;2.6761,-3.1598,0;2.1751,-1.6194,0;-.3065,.9519,0;;1.3131,.9519,0;3.475,2.202,0;3.007,3.0857,0;2.4738,2.2375,0;1.5883,-.8097,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;1.8646,-2.5748,0;.5007,1.5426,0;3.9618,-2.7289,0;3.471,-1.2173,0;2.6764,-3.6598,0;-.7821,1.1062,0;3.9508,2.3558,0;3.5441,1.7068,0;2.6363,3.4212,0;3.4017,3.3927,0;2.0106,2.4258,0;1.1834,-1.1031,0;1.9931,-.5163,0;-.3861,-1.2653,0;

Duplicates ChEBI190665_p0_t1;ChEBI190665_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t1.sdf

Formula	C₁₁H₁₂N₂OS₂
MW	252.35
InChIKey	VGMQUMSXVNPIFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.4281
PSA	94
MR	66.885
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.39791
PM7_Total_Energy_ev	-2532.2021
PM7_Electronic_Energy_ev	-15977.56548
PM7_Dipole_Debye	2.31383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	259.39
PM7_COSMO_Volue_cubic_ang	291.02
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.426323210131817
OPENEYE_Name	(2~{Z})-2-cyclopropylimino-3-(2-thienylmethyl)thiazol-4-ol
SMILES	c1cc(sc1)Cn2c(csc2=NC3CC3)O
Canonical_SMILES	Oc1cs/c(=NC2CC2)/n1Cc1cccs1
InChI	1/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,7-8,14H,3-4,6H2
InChI_3D	1S/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,7-8,14H,3-4,6H2/b12-11-
AuxInfo	1/0/N:1,2,8,9,3,11,5,10,4,6,7,12,13,14,15,16/E:(3,4)/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;s8;s8s9;s4;w7s10;s6s7s11;s6;s3s4;s5s7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s11;s11;s14;/rC:3.4864,-2.5739,0;3.1767,-1.6215,0;2.6761,-3.1598,0;2.1751,-1.6194,0;-.3065,.9519,0;;1.3131,.9519,0;3.475,2.202,0;3.007,3.0857,0;2.4738,2.2375,0;1.5883,-.8097,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;1.8646,-2.5748,0;.5007,1.5426,0;3.9618,-2.7289,0;3.471,-1.2173,0;2.6764,-3.6598,0;-.7821,1.1062,0;3.9508,2.3558,0;3.5441,1.7068,0;2.6363,3.4212,0;3.4017,3.3927,0;2.0106,2.4258,0;1.1834,-1.1031,0;1.9931,-.5163,0;-.3861,-1.2653,0;
Duplicates	ChEBI190665_p0_t1;ChEBI190665_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t1.sdf