CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195293_s0_t1 (2537989)

Formula C₁₅H₁₄ClN₃O₂S

MW 335.81

InChIKey UMLATIWFHOIXNG-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.7086

PSA 78.94

MR 94.3684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.69187

PM7_Total_Energy_ev -3623.56599

PM7_Electronic_Energy_ev -26067.78315

PM7_Dipole_Debye 2.75219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 322.11

PM7_COSMO_Volue_cubic_ang 359.18

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.3168203641389256

OPENEYE_Name (~{Z})-6-chloro-1,1-dioxo-~{N}-[(1~{R})-1-phenylethyl]-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine

SMILES c1ccc(cc1)C(C)N=C2NS(=O)(=O)c3ccc(cc3N2)Cl

Canonical_SMILES Clc1ccc2c(c1)N/C(=N/[C@@H](c1ccccc1)C)/NS2(=O)=O

InChI 1/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19)/f/h18-19H

InChI_3D 1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19)/t10-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,7,6,8,15,9,12,10,11,13,22,18,17,16,19,20,21/E:(3,4)(5,6)(20,21)/F:m/E:m/CRV:22.6/rA:36cCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s14;s13;s10s13;w13s15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s16;s17;/rC:8.4698,1.8632,0;8.47,.8632,0;7.6065,2.3681,0;7.5981,.3629,0;6.7346,1.8678,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.726,.8627,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;5.7058,-.8756,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8653,-.5013,0;8.9034,2.1121,0;8.9027,.6127,0;7.6086,2.8681,0;7.5983,-.1371,0;6.303,2.1202,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;6.1395,-.6268,0;5.9547,-1.3093,0;5.2721,-1.1244,0;4.9593,.4254,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL5195293_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t1.sdf

Formula	C₁₅H₁₄ClN₃O₂S
MW	335.81
InChIKey	UMLATIWFHOIXNG-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.7086
PSA	78.94
MR	94.3684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.69187
PM7_Total_Energy_ev	-3623.56599
PM7_Electronic_Energy_ev	-26067.78315
PM7_Dipole_Debye	2.75219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	322.11
PM7_COSMO_Volue_cubic_ang	359.18
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.3168203641389256
OPENEYE_Name	(~{Z})-6-chloro-1,1-dioxo-~{N}-[(1~{R})-1-phenylethyl]-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1ccc(cc1)C(C)N=C2NS(=O)(=O)c3ccc(cc3N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)N/C(=N/[C@@H](c1ccccc1)C)/NS2(=O)=O
InChI	1/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19)/f/h18-19H
InChI_3D	1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19)/t10-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,7,6,8,15,9,12,10,11,13,22,18,17,16,19,20,21/E:(3,4)(5,6)(20,21)/F:m/E:m/CRV:22.6/rA:36cCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s14;s13;s10s13;w13s15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s16;s17;/rC:8.4698,1.8632,0;8.47,.8632,0;7.6065,2.3681,0;7.5981,.3629,0;6.7346,1.8678,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.726,.8627,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;5.7058,-.8756,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8653,-.5013,0;8.9034,2.1121,0;8.9027,.6127,0;7.6086,2.8681,0;7.5983,-.1371,0;6.303,2.1202,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;6.1395,-.6268,0;5.9547,-1.3093,0;5.2721,-1.1244,0;4.9593,.4254,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL5195293_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t1.sdf