CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110852_p0 (11747)

Formula C₁₁H₁₆N₄O₂S

MW 268.33

InChIKey RZEGHSDKJRGUFM-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.8105

PSA 90.97

MR 80.0521

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.19932

PM7_Total_Energy_ev -3078.52286

PM7_Electronic_Energy_ev -20583.87165

PM7_Dipole_Debye 5.5699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 279.9

PM7_COSMO_Volue_cubic_ang 305.14

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.1632639128435094

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

SMILES c1cc(cc(c1)NS(=O)(=O)CC)NC2=NCCN2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)NC1=NCCN1

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)/f/h12,14H

InChI_3D 1S/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)

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:10,11,1,2,3,9,8,4,5,6,7,13,12,14,15,16,17,18/E:(16,17)/CRV:18.6/rA:34nCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL110852_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p0.sdf

Formula	C₁₁H₁₆N₄O₂S
MW	268.33
InChIKey	RZEGHSDKJRGUFM-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.8105
PSA	90.97
MR	80.0521
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.19932
PM7_Total_Energy_ev	-3078.52286
PM7_Electronic_Energy_ev	-20583.87165
PM7_Dipole_Debye	5.5699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	279.9
PM7_COSMO_Volue_cubic_ang	305.14
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.1632639128435094
OPENEYE_Name	~{N}-[3-(4,5-dihydro-1~{H}-imidazol-2-ylamino)phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)CC)NC2=NCCN2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)NC1=NCCN1
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)/f/h12,14H
InChI_3D	1S/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)
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:10,11,1,2,3,9,8,4,5,6,7,13,12,14,15,16,17,18/E:(16,17)/CRV:18.6/rA:34nCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL110852_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110852_p0.sdf