CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112206_t0 (13367)

Formula C₁₁H₁₂ClN₃O₂S

MW 285.75

InChIKey GEACXCCDRHBNCQ-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 1.44

logP 2.8551

PSA 78.94

MR 76.7924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.44282

PM7_Total_Energy_ev -3104.64313

PM7_Electronic_Energy_ev -19685.36711

PM7_Dipole_Debye 7.08804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 283.39

PM7_COSMO_Volue_cubic_ang 300.12

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.995146690682623

OPENEYE_Name 7-chloro-~{N}-(cyclopropylmethyl)-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-amine

SMILES c1cc(cc2c1N=C(NS2(=O)=O)NCC3CC3)Cl

Canonical_SMILES Clc1ccc2c(c1)S(=O)(=O)NC(=N2)NCC1CC1

InChI 1/C11H12ClN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15)/f/h13,15H

InChI_3D 1S/C11H12ClN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15)

AuxInfo 1/1/N:8,9,2,1,3,11,10,6,4,5,7,18,14,12,13,15,16,17/E:(1,2)(16,17)/F:m/E:m/CRV:18.6/rA:30nCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8s9;s10;s4d7;s7;s7s11;;;s5s13d15d16;s6;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;7.3685,.094,0;7.7134,1.0326,0;6.726,.8627,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.8009,-.1572,0;7.0462,-.2883,0;7.7153,1.5326,0;8.2055,.9441,0;6.5566,1.3331,0;5.457,-.4419,0;4.9593,.4254,0;3.911,1.2524,0;4.3394,-1.0059,0;

Duplicates CHEMBL112206_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112206_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112206_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112206_t0.sdf

Formula	C₁₁H₁₂ClN₃O₂S
MW	285.75
InChIKey	GEACXCCDRHBNCQ-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	1.44
logP	2.8551
PSA	78.94
MR	76.7924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.44282
PM7_Total_Energy_ev	-3104.64313
PM7_Electronic_Energy_ev	-19685.36711
PM7_Dipole_Debye	7.08804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	283.39
PM7_COSMO_Volue_cubic_ang	300.12
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.995146690682623
OPENEYE_Name	7-chloro-~{N}-(cyclopropylmethyl)-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1N=C(NS2(=O)=O)NCC3CC3)Cl
Canonical_SMILES	Clc1ccc2c(c1)S(=O)(=O)NC(=N2)NCC1CC1
InChI	1/C11H12ClN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15)/f/h13,15H
InChI_3D	1S/C11H12ClN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15)
AuxInfo	1/1/N:8,9,2,1,3,11,10,6,4,5,7,18,14,12,13,15,16,17/E:(1,2)(16,17)/F:m/E:m/CRV:18.6/rA:30nCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8s9;s10;s4d7;s7;s7s11;;;s5s13d15d16;s6;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;7.3685,.094,0;7.7134,1.0326,0;6.726,.8627,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.8009,-.1572,0;7.0462,-.2883,0;7.7153,1.5326,0;8.2055,.9441,0;6.5566,1.3331,0;5.457,-.4419,0;4.9593,.4254,0;3.911,1.2524,0;4.3394,-1.0059,0;
Duplicates	CHEMBL112206_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112206_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112206_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112206_t0.sdf