CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32509 (10309)

Formula C₁₄H₁₄ClN₃O₂S

MW 323.8

InChIKey SZRPDCCEHVWOJX-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.7401

PSA 100.41

MR 84.8175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.42533

PM7_Total_Energy_ev -3501.5854

PM7_Electronic_Energy_ev -23778.84288

PM7_Dipole_Debye 6.47487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 326.57

PM7_COSMO_Volue_cubic_ang 366.48

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.143644581407293

OPENEYE_Name 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid

SMILES c1cc(c(c(c1)Nc2cc(nc(n2)SCC(=O)O)Cl)C)C

Canonical_SMILES OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C

InChI 1/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)/f/h16,19H

InChI_3D 1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

AuxInfo 1/1/N:12,13,1,2,3,4,14,5,6,7,9,8,11,10,21,17,16,15,18,19,20/E:(19,20)/F:12,13,1,2,3,4,14,5,6,7,9,8,11,10,21,17,16,15,19,18,20/rA:35nCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;;;s5;s6;s11;s8d10;d9s10;s7s8;d11;s11;s10s14;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;/rC:-.0072,4.018,0;-.8762,4.513,0;-.0043,3.0128,0;;-1.7422,4.013,0;-1.7393,3.0078,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-2.609,4.5117,0;-2.6054,2.5078,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.4755,4.0001,0;1.7435,4.0051,0;2.6023,1.5026,0;.8674,-1.4976,0;.4247,4.2699,0;-.8776,5.013,0;.4301,2.7653,0;-.4327,-.2506,0;-2.8583,4.0784,0;-3.0423,4.7611,0;-2.3596,4.9451,0;-2.8553,2.9409,0;-2.3554,2.0748,0;-3.0384,2.2579,0;3.1052,2.5011,0;2.1052,2.504,0;-1.2998,1.2513,0;1.7449,4.5051,0;

Duplicates ChEBI32509

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32509.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32509.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32509.sdf

Formula	C₁₄H₁₄ClN₃O₂S
MW	323.8
InChIKey	SZRPDCCEHVWOJX-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.7401
PSA	100.41
MR	84.8175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.42533
PM7_Total_Energy_ev	-3501.5854
PM7_Electronic_Energy_ev	-23778.84288
PM7_Dipole_Debye	6.47487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	326.57
PM7_COSMO_Volue_cubic_ang	366.48
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.143644581407293
OPENEYE_Name	2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILES	c1cc(c(c(c1)Nc2cc(nc(n2)SCC(=O)O)Cl)C)C
Canonical_SMILES	OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C
InChI	1/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)/f/h16,19H
InChI_3D	1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
AuxInfo	1/1/N:12,13,1,2,3,4,14,5,6,7,9,8,11,10,21,17,16,15,18,19,20/E:(19,20)/F:12,13,1,2,3,4,14,5,6,7,9,8,11,10,21,17,16,15,19,18,20/rA:35nCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;;;s5;s6;s11;s8d10;d9s10;s7s8;d11;s11;s10s14;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;/rC:-.0072,4.018,0;-.8762,4.513,0;-.0043,3.0128,0;;-1.7422,4.013,0;-1.7393,3.0078,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-2.609,4.5117,0;-2.6054,2.5078,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.4755,4.0001,0;1.7435,4.0051,0;2.6023,1.5026,0;.8674,-1.4976,0;.4247,4.2699,0;-.8776,5.013,0;.4301,2.7653,0;-.4327,-.2506,0;-2.8583,4.0784,0;-3.0423,4.7611,0;-2.3596,4.9451,0;-2.8553,2.9409,0;-2.3554,2.0748,0;-3.0384,2.2579,0;3.1052,2.5011,0;2.1052,2.504,0;-1.2998,1.2513,0;1.7449,4.5051,0;
Duplicates	ChEBI32509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32509.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32509.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32509.sdf