CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101736_t1 (1872)

Formula C₁₁H₁₄N₄O₂S

MW 266.32

InChIKey AJJGPEYPBZRNCG-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 3.0099

PSA 104.96

MR 76.7758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.10572

PM7_Total_Energy_ev -3051.0908

PM7_Electronic_Energy_ev -20161.58544

PM7_Dipole_Debye 7.48434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 270.15

PM7_COSMO_Volue_cubic_ang 289.99

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.723725772928033

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

SMILES c1cc(cc2c1NC(=NC3CCC3)NS2(=O)=O)N

Canonical_SMILES Nc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)/N2

InChI 1/C11H14N4O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3,12H2,(H2,13,14,15)/f/h14-15H

InChI_3D 1S/C11H14N4O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3,12H2,(H2,13,14,15)

AuxInfo 1/1/N:8,9,10,2,1,3,5,11,4,6,7,14,15,12,13,16,17,18/E:(2,3)(16,17)/F:m/E:m/CRV:18.6/rA:32nCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9s10;s4s7;s7;s5;w7s11;;;s6s13d16d17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;6.5732,-.3779,0;5.7058,-.8756,0;6.0755,.4895,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8675,1.5031,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.0069,-.1291,0;6.822,-.8116,0;5.9547,-1.3093,0;5.2721,-1.1244,0;5.8267,.9231,0;6.5092,.7383,0;4.9593,.4254,0;2.6012,-1.0032,0;3.911,1.2524,0;-1.2998,1.2518,0;-.869,2.0031,0;

Duplicates CHEMBL101736_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101736_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101736_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101736_t1.sdf

Formula	C₁₁H₁₄N₄O₂S
MW	266.32
InChIKey	AJJGPEYPBZRNCG-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	3.0099
PSA	104.96
MR	76.7758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.10572
PM7_Total_Energy_ev	-3051.0908
PM7_Electronic_Energy_ev	-20161.58544
PM7_Dipole_Debye	7.48434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	270.15
PM7_COSMO_Volue_cubic_ang	289.99
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.723725772928033
OPENEYE_Name	(3~{E})-3-cyclobutylimino-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-7-amine
SMILES	c1cc(cc2c1NC(=NC3CCC3)NS2(=O)=O)N
Canonical_SMILES	Nc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)/N2
InChI	1/C11H14N4O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3,12H2,(H2,13,14,15)/f/h14-15H
InChI_3D	1S/C11H14N4O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3,12H2,(H2,13,14,15)
AuxInfo	1/1/N:8,9,10,2,1,3,5,11,4,6,7,14,15,12,13,16,17,18/E:(2,3)(16,17)/F:m/E:m/CRV:18.6/rA:32nCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9s10;s4s7;s7;s5;w7s11;;;s6s13d16d17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;6.5732,-.3779,0;5.7058,-.8756,0;6.0755,.4895,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8675,1.5031,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.0069,-.1291,0;6.822,-.8116,0;5.9547,-1.3093,0;5.2721,-1.1244,0;5.8267,.9231,0;6.5092,.7383,0;4.9593,.4254,0;2.6012,-1.0032,0;3.911,1.2524,0;-1.2998,1.2518,0;-.869,2.0031,0;
Duplicates	CHEMBL101736_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101736_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101736_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101736_t1.sdf