CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195293_s0_t0 (2537988)

Formula C₁₅H₁₄ClN₃O₂S

MW 335.81

InChIKey UMLATIWFHOIXNG-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.2063

PSA 78.94

MR 93.7794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.82516

PM7_Total_Energy_ev -3623.47852

PM7_Electronic_Energy_ev -25515.96461

PM7_Dipole_Debye 8.55806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 328.04

PM7_COSMO_Volue_cubic_ang 362.57

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 3.1876878044635775

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

SMILES c1ccc(cc1)C(C)NC2=NS(=O)(=O)c3ccc(cc3N2)Cl

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

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/h17-18H

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;d13;s10s13;s13s15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s17;s18;/rC:7.0796,-3.2699,0;6.0796,-3.2701,0;7.5845,-2.4066,0;5.5793,-2.3982,0;7.0842,-1.5347,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.0791,-1.5261,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;4.7105,.8591,0;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;7.3285,-3.7035,0;5.8291,-3.7028,0;8.0845,-2.4087,0;5.0793,-2.3983,0;7.3366,-1.1031,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;4.2768,.6103,0;5.1441,1.108,0;4.4616,1.2928,0;5.6418,.2406,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5195293_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t0.sdf

Formula	C₁₅H₁₄ClN₃O₂S
MW	335.81
InChIKey	UMLATIWFHOIXNG-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.2063
PSA	78.94
MR	93.7794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.82516
PM7_Total_Energy_ev	-3623.47852
PM7_Electronic_Energy_ev	-25515.96461
PM7_Dipole_Debye	8.55806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	328.04
PM7_COSMO_Volue_cubic_ang	362.57
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	3.1876878044635775
OPENEYE_Name	6-chloro-1,1-dioxo-~{N}-[(1~{R})-1-phenylethyl]-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1ccc(cc1)C(C)NC2=NS(=O)(=O)c3ccc(cc3N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)NC(=NS2(=O)=O)N[C@@H](c1ccccc1)C
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/h17-18H
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;d13;s10s13;s13s15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s17;s18;/rC:7.0796,-3.2699,0;6.0796,-3.2701,0;7.5845,-2.4066,0;5.5793,-2.3982,0;7.0842,-1.5347,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.0791,-1.5261,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;4.7105,.8591,0;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;7.3285,-3.7035,0;5.8291,-3.7028,0;8.0845,-2.4087,0;5.0793,-2.3983,0;7.3366,-1.1031,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;4.2768,.6103,0;5.1441,1.108,0;4.4616,1.2928,0;5.6418,.2406,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5195293_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195293_s0_t0.sdf