CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177876 (94119)

Formula C₂₁H₁₉N₃O₃S

MW 393.46

InChIKey YOUFPIVQKJMXMT-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.4713

PSA 92.46

MR 110.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.19922

PM7_Total_Energy_ev -4455.82824

PM7_Electronic_Energy_ev -34835.04407

PM7_Dipole_Debye 3.04578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 398.45

PM7_COSMO_Volue_cubic_ang 452.38

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.713325472827388

OPENEYE_Name ~{N}-[2-[(4-phenoxyphenyl)methyl]-3~{H}-benzimidazol-5-yl]methanesulfonamide

SMILES c1ccc(cc1)Oc2ccc(cc2)Cc3nc4ccc(cc4[nH]3)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc2c(c1)[nH]c(n2)Cc1ccc(cc1)Oc1ccccc1

InChI 1/C21H19N3O3S/c1-28(25,26)24-16-9-12-19-20(14-16)23-21(22-19)13-15-7-10-18(11-8-15)27-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N3O3S/c1-28(25,26)24-16-9-12-19-20(14-16)23-21(22-19)13-15-7-10-18(11-8-15)27-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,8,9,4,5,7,10,11,6,21,12,13,16,17,18,14,15,19,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(10,11)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s5;;s4d5;s6;s12d14;s7d12;d8s9;s10d11;;;s13s19;s14d19;s15s19;s16;;;s17s18;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s23;s24;/rC:10.1766,-2.754,0;9.1766,-2.757,0;10.6791,-1.8894,0;5.7832,1.3698,0;5.7834,-.3652,0;.868,-.4979,0;;8.6739,-1.8865,0;10.1764,-1.0189,0;6.7884,1.3699,0;6.7886,-.3651,0;.868,1.5137,0;5.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;9.1713,-1.013,0;7.2962,.5024,0;3.2858,.5022,0;-1.5239,3.8764,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.5181,1.8764,0;-2.521,2.8735,0;-.521,2.8793,0;8.2962,.5025,0;-1.521,2.8764,0;10.4266,-3.187,0;8.9272,-3.1903,0;11.1791,-1.8901,0;5.5326,1.8025,0;5.5327,-.7978,0;.8677,-.9979,0;-.4327,-.2506,0;8.1739,-1.888,0;10.4277,-.5866,0;7.0371,1.8037,0;7.0373,-.7988,0;.868,2.0137,0;-1.0239,3.8778,0;-2.0239,3.8749,0;-1.5254,4.3764,0;4.2858,.0023,0;4.2858,1.0023,0;2.8483,1.7923,0;-1.9504,1.6251,0;

Duplicates ChEBI177876

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177876.sdf

Formula	C₂₁H₁₉N₃O₃S
MW	393.46
InChIKey	YOUFPIVQKJMXMT-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.4713
PSA	92.46
MR	110.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.19922
PM7_Total_Energy_ev	-4455.82824
PM7_Electronic_Energy_ev	-34835.04407
PM7_Dipole_Debye	3.04578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	398.45
PM7_COSMO_Volue_cubic_ang	452.38
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.713325472827388
OPENEYE_Name	~{N}-[2-[(4-phenoxyphenyl)methyl]-3~{H}-benzimidazol-5-yl]methanesulfonamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)Cc3nc4ccc(cc4[nH]3)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc2c(c1)[nH]c(n2)Cc1ccc(cc1)Oc1ccccc1
InChI	1/C21H19N3O3S/c1-28(25,26)24-16-9-12-19-20(14-16)23-21(22-19)13-15-7-10-18(11-8-15)27-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N3O3S/c1-28(25,26)24-16-9-12-19-20(14-16)23-21(22-19)13-15-7-10-18(11-8-15)27-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,8,9,4,5,7,10,11,6,21,12,13,16,17,18,14,15,19,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(10,11)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s5;;s4d5;s6;s12d14;s7d12;d8s9;s10d11;;;s13s19;s14d19;s15s19;s16;;;s17s18;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s23;s24;/rC:10.1766,-2.754,0;9.1766,-2.757,0;10.6791,-1.8894,0;5.7832,1.3698,0;5.7834,-.3652,0;.868,-.4979,0;;8.6739,-1.8865,0;10.1764,-1.0189,0;6.7884,1.3699,0;6.7886,-.3651,0;.868,1.5137,0;5.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;9.1713,-1.013,0;7.2962,.5024,0;3.2858,.5022,0;-1.5239,3.8764,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.5181,1.8764,0;-2.521,2.8735,0;-.521,2.8793,0;8.2962,.5025,0;-1.521,2.8764,0;10.4266,-3.187,0;8.9272,-3.1903,0;11.1791,-1.8901,0;5.5326,1.8025,0;5.5327,-.7978,0;.8677,-.9979,0;-.4327,-.2506,0;8.1739,-1.888,0;10.4277,-.5866,0;7.0371,1.8037,0;7.0373,-.7988,0;.868,2.0137,0;-1.0239,3.8778,0;-2.0239,3.8749,0;-1.5254,4.3764,0;4.2858,.0023,0;4.2858,1.0023,0;2.8483,1.7923,0;-1.9504,1.6251,0;
Duplicates	ChEBI177876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177876.sdf