CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111412_s0_p0 (12426)

Formula C₁₂H₁₇N₃O₂S

MW 267.35

InChIKey RTLHZOWTPGNYAU-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.909

PSA 78.94

MR 80.5194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.41435

PM7_Total_Energy_ev -3028.95969

PM7_Electronic_Energy_ev -20746.24035

PM7_Dipole_Debye 8.0944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 276.44

PM7_COSMO_Volue_cubic_ang 315.73

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.465958283241164

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

SMILES c1cc(cc(c1)NS(=O)(=O)CC)CC2CN=CN2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)C[C@H]1NC=NC1

InChI 1/C12H17N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H17N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,13,14)/t12-/m1/s1

AuxInfo 1/1/N:10,12,1,2,3,4,11,8,7,5,6,9,13,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:35cCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s5s9;s10;d7s8;s7s9;s6;;;s12s15d16d17;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-3.1899,4.1948,0;-2.6849,3.3316,0;-2.6897,5.0667,0;-1.1847,4.2035,0;-1.6848,3.3315,0;-1.6846,5.0755,0;1.3131,.9519,0;;-.3065,.9519,0;2.186,6.6021,0;-1.1836,2.4662,0;1.186,6.5992,0;1.0014,0,0;.5007,1.5426,0;-.814,6.5935,0;.1832,7.5964,0;.1889,5.5964,0;.186,6.5964,0;-3.6898,4.1926,0;-2.9336,2.8979,0;-2.9422,5.4983,0;-.6847,4.2035,0;1.7888,1.1058,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;2.1875,6.1021,0;2.1846,7.1021,0;2.686,6.6035,0;-.751,2.7168,0;-1.6163,2.2156,0;1.1846,7.0992,0;1.1875,6.0992,0;.4999,2.0426,0;-1.0652,7.0258,0;

Duplicates CHEMBL111412_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p0.sdf

Formula	C₁₂H₁₇N₃O₂S
MW	267.35
InChIKey	RTLHZOWTPGNYAU-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.909
PSA	78.94
MR	80.5194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.41435
PM7_Total_Energy_ev	-3028.95969
PM7_Electronic_Energy_ev	-20746.24035
PM7_Dipole_Debye	8.0944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	276.44
PM7_COSMO_Volue_cubic_ang	315.73
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.465958283241164
OPENEYE_Name	~{N}-[3-[[(5~{R})-4,5-dihydro-1~{H}-imidazol-5-yl]methyl]phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)CC)CC2CN=CN2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)C[C@H]1NC=NC1
InChI	1/C12H17N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H17N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,13,14)/t12-/m1/s1
AuxInfo	1/1/N:10,12,1,2,3,4,11,8,7,5,6,9,13,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:35cCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s5s9;s10;d7s8;s7s9;s6;;;s12s15d16d17;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-3.1899,4.1948,0;-2.6849,3.3316,0;-2.6897,5.0667,0;-1.1847,4.2035,0;-1.6848,3.3315,0;-1.6846,5.0755,0;1.3131,.9519,0;;-.3065,.9519,0;2.186,6.6021,0;-1.1836,2.4662,0;1.186,6.5992,0;1.0014,0,0;.5007,1.5426,0;-.814,6.5935,0;.1832,7.5964,0;.1889,5.5964,0;.186,6.5964,0;-3.6898,4.1926,0;-2.9336,2.8979,0;-2.9422,5.4983,0;-.6847,4.2035,0;1.7888,1.1058,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;2.1875,6.1021,0;2.1846,7.1021,0;2.686,6.6035,0;-.751,2.7168,0;-1.6163,2.2156,0;1.1846,7.0992,0;1.1875,6.0992,0;.4999,2.0426,0;-1.0652,7.0258,0;
Duplicates	CHEMBL111412_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p0.sdf