CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110852_p7 (11748)

Formula C₁₁H₁₇N₄O₂S

MW 269.34

InChIKey RZEGHSDKJRGUFM-DLZPMTADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 2.0247

PSA 102.46

MR 81.0148

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.67212

PM7_Total_Energy_ev -3086.49253

PM7_Electronic_Energy_ev -21307.04137

PM7_Dipole_Debye 9.53871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.438

PM7_LUMO_Energy_ev -4.088

PM7_COSMO_Area_square_ang 278.32

PM7_COSMO_Volue_cubic_ang 306.23

PM7_Electron_Affinity_ev 4.088

PM7_Ionization_Energy_ev 12.438

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -8.263

PM7_Electronigativity_ev 8.263

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 8.176906467065868

OPENEYE_Name ~{N}-[3-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenyl]ethanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)CC)NC2=[NH+]CCN2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)NC1=[NH]CCN1

InChI 1/C11H16N4O2S/c1-2-18(16,17)15-10-5-3-4-9(8-10)14-11-12-6-7-13-11/h3-5,8,15H,2,6-7H2,1H3,(H2,12,13,14)/p+1/fC11H17N4O2S/h12-14H/q+1

InChI_3D 1S/C11H17N4O2S/c1-2-18(16,17)15-10-5-3-4-9(8-10)14-11-12-6-7-13-11/h3-5,8,12-15H,2,6-7H2,1H3

AuxInfo 1/1/N:10,11,1,2,3,8,9,4,5,6,7,12,13,14,15,16,17,18/E:(6,7)(12,13)(16,17)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s10;d7s8;s7s9;s5s7;s6;;;s11s15d16d17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s12;/rC:4.704,.229,0;3.9588,.8959,0;4.4951,-.7542,0;2.798,-.3937,0;3.0068,.5895,0;3.541,-1.0706,0;1.3131,.9519,0;;-.3065,.9519,0;5.4071,-4.7895,0;4.6638,-4.1205,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.1774,-2.7824,0;3.2516,-4.1947,0;4.5897,-2.7082,0;3.9206,-3.4514,0;5.1792,.3843,0;4.0627,1.385,0;4.8677,-1.0877,0;2.322,-.5469,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.7416,-4.4179,0;5.0725,-5.1611,0;5.7787,-5.124,0;4.3293,-4.4921,0;4.9984,-3.7489,0;.4999,2.0426,0;2.3692,1.7486,0;2.7019,-2.937,0;1.2948,-.4048,0;

Duplicates CHEMBL110852_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p7.sdf

Formula	C₁₁H₁₇N₄O₂S
MW	269.34
InChIKey	RZEGHSDKJRGUFM-DLZPMTADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	2.0247
PSA	102.46
MR	81.0148
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.67212
PM7_Total_Energy_ev	-3086.49253
PM7_Electronic_Energy_ev	-21307.04137
PM7_Dipole_Debye	9.53871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.438
PM7_LUMO_Energy_ev	-4.088
PM7_COSMO_Area_square_ang	278.32
PM7_COSMO_Volue_cubic_ang	306.23
PM7_Electron_Affinity_ev	4.088
PM7_Ionization_Energy_ev	12.438
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-8.263
PM7_Electronigativity_ev	8.263
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	8.176906467065868
OPENEYE_Name	~{N}-[3-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)CC)NC2=[NH+]CCN2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)NC1=[NH]CCN1
InChI	1/C11H16N4O2S/c1-2-18(16,17)15-10-5-3-4-9(8-10)14-11-12-6-7-13-11/h3-5,8,15H,2,6-7H2,1H3,(H2,12,13,14)/p+1/fC11H17N4O2S/h12-14H/q+1
InChI_3D	1S/C11H17N4O2S/c1-2-18(16,17)15-10-5-3-4-9(8-10)14-11-12-6-7-13-11/h3-5,8,12-15H,2,6-7H2,1H3
AuxInfo	1/1/N:10,11,1,2,3,8,9,4,5,6,7,12,13,14,15,16,17,18/E:(6,7)(12,13)(16,17)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s10;d7s8;s7s9;s5s7;s6;;;s11s15d16d17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s12;/rC:4.704,.229,0;3.9588,.8959,0;4.4951,-.7542,0;2.798,-.3937,0;3.0068,.5895,0;3.541,-1.0706,0;1.3131,.9519,0;;-.3065,.9519,0;5.4071,-4.7895,0;4.6638,-4.1205,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.1774,-2.7824,0;3.2516,-4.1947,0;4.5897,-2.7082,0;3.9206,-3.4514,0;5.1792,.3843,0;4.0627,1.385,0;4.8677,-1.0877,0;2.322,-.5469,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.7416,-4.4179,0;5.0725,-5.1611,0;5.7787,-5.124,0;4.3293,-4.4921,0;4.9984,-3.7489,0;.4999,2.0426,0;2.3692,1.7486,0;2.7019,-2.937,0;1.2948,-.4048,0;
Duplicates	CHEMBL110852_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p7.sdf