CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111112 (12068)

Formula C₁₈H₁₆N₂O₃S

MW 340.4

InChIKey VXGBRKXMNJSVLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.5008

PSA 66.07

MR 99.7025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.23963

PM7_Total_Energy_ev -3859.92829

PM7_Electronic_Energy_ev -29838.33003

PM7_Dipole_Debye 3.30629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 335.19

PM7_COSMO_Volue_cubic_ang 393.12

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -5.331

PM7_Electronigativity_ev 5.331

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 3.2839797781372777

OPENEYE_Name (1~{R})-3-benzyl-1-but-3-ynyl-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES C#CCCN1c2ccccc2C(=O)N(S1(=O)=O)Cc3ccccc3

Canonical_SMILES C#CCCN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C18H16N2O3S/c1-2-3-13-19-17-12-8-7-11-16(17)18(21)20(24(19,22)23)14-15-9-5-4-6-10-15/h1,4-12H,3,13-14H2

InChI_3D 1S/C18H16N2O3S/c1-2-3-13-19-17-12-8-7-11-16(17)18(21)20(24(19,22)23)14-15-9-5-4-6-10-15/h1,4-12H,3,13-14H2

AuxInfo 1/0/N:1,2,16,3,5,6,4,7,9,10,8,11,18,17,13,12,14,15,19,20,21,22,23,24/E:(5,6)(9,10)(22,23)/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;s12;s2;s13;s16;s14s18;s15s17;d15;;;s19s20d22d23;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;/rC:2.6047,6.2609,0;2.6048,5.2609,0;7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;2.6046,6.7609,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.1049,4.261,0;2.1049,4.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL111112

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111112.sdf

Formula	C₁₈H₁₆N₂O₃S
MW	340.4
InChIKey	VXGBRKXMNJSVLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.5008
PSA	66.07
MR	99.7025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.23963
PM7_Total_Energy_ev	-3859.92829
PM7_Electronic_Energy_ev	-29838.33003
PM7_Dipole_Debye	3.30629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	335.19
PM7_COSMO_Volue_cubic_ang	393.12
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-5.331
PM7_Electronigativity_ev	5.331
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	3.2839797781372777
OPENEYE_Name	(1~{R})-3-benzyl-1-but-3-ynyl-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	C#CCCN1c2ccccc2C(=O)N(S1(=O)=O)Cc3ccccc3
Canonical_SMILES	C#CCCN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C18H16N2O3S/c1-2-3-13-19-17-12-8-7-11-16(17)18(21)20(24(19,22)23)14-15-9-5-4-6-10-15/h1,4-12H,3,13-14H2
InChI_3D	1S/C18H16N2O3S/c1-2-3-13-19-17-12-8-7-11-16(17)18(21)20(24(19,22)23)14-15-9-5-4-6-10-15/h1,4-12H,3,13-14H2
AuxInfo	1/0/N:1,2,16,3,5,6,4,7,9,10,8,11,18,17,13,12,14,15,19,20,21,22,23,24/E:(5,6)(9,10)(22,23)/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;s12;s2;s13;s16;s14s18;s15s17;d15;;;s19s20d22d23;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;/rC:2.6047,6.2609,0;2.6048,5.2609,0;7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;2.6046,6.7609,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.1049,4.261,0;2.1049,4.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL111112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111112.sdf