CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39175_s0 (12666)

Formula C₁₀H₉ClN₄S

MW 252.72

InChIKey HOKKPVIRMVDYPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.05878

PSA 77.58

MR 69.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.59231

PM7_Total_Energy_ev -2536.6716

PM7_Electronic_Energy_ev -15214.61914

PM7_Dipole_Debye 6.67015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 257.21

PM7_COSMO_Volue_cubic_ang 279.2

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.501070053770011

OPENEYE_Name (~{E})-[3-[(6-chloro-3-pyridyl)methyl]thiazolidin-2-ylidene]cyanamide

SMILES C(#N)N=C1N(CCS1)Cc2ccc(nc2)Cl

Canonical_SMILES N#C/N=C1/SCCN1Cc1ccc(nc1)Cl

InChI 1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2

InChI_3D 1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+

AuxInfo 1/0/N:2,3,8,9,4,10,1,5,6,7,16,11,12,13,14,15/rA:25nCCCCCCCCCCNNNNSClHHHHHHHHH/rB:;d2;;s2d4;s3;;;s8;s5;t1;s4d6;s1w7;s7s8s10;s7s9;s6;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:1.0054,-1.8588,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.7002,-1.5014,0;3.513,-.098,0;4.18,-.8431,0;1.7328,-.0038,0;.0549,-1.5482,0;0,2.0104,0;1.956,-2.1693,0;2.5981,-.505,0;3.6826,-1.7109,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2636,.3353,0;3.9182,.1951,0;4.5149,-.4719,0;4.5848,-1.1366,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates ChEBI39175_s0;ChEBI39176

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39175_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39175_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39175_s0.sdf

Formula	C₁₀H₉ClN₄S
MW	252.72
InChIKey	HOKKPVIRMVDYPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.05878
PSA	77.58
MR	69.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.59231
PM7_Total_Energy_ev	-2536.6716
PM7_Electronic_Energy_ev	-15214.61914
PM7_Dipole_Debye	6.67015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	257.21
PM7_COSMO_Volue_cubic_ang	279.2
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.501070053770011
OPENEYE_Name	(~{E})-[3-[(6-chloro-3-pyridyl)methyl]thiazolidin-2-ylidene]cyanamide
SMILES	C(#N)N=C1N(CCS1)Cc2ccc(nc2)Cl
Canonical_SMILES	N#C/N=C1/SCCN1Cc1ccc(nc1)Cl
InChI	1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
InChI_3D	1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+
AuxInfo	1/0/N:2,3,8,9,4,10,1,5,6,7,16,11,12,13,14,15/rA:25nCCCCCCCCCCNNNNSClHHHHHHHHH/rB:;d2;;s2d4;s3;;;s8;s5;t1;s4d6;s1w7;s7s8s10;s7s9;s6;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:1.0054,-1.8588,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.7002,-1.5014,0;3.513,-.098,0;4.18,-.8431,0;1.7328,-.0038,0;.0549,-1.5482,0;0,2.0104,0;1.956,-2.1693,0;2.5981,-.505,0;3.6826,-1.7109,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2636,.3353,0;3.9182,.1951,0;4.5149,-.4719,0;4.5848,-1.1366,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	ChEBI39175_s0;ChEBI39176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39175_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39175_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39175_s0.sdf