CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177875_p0 (94117)

Formula C₂₁H₂₆N₄O₂S

MW 398.52

InChIKey WAUCNDQNILDAKL-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.4808

PSA 86.47

MR 117.355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.62318

PM7_Total_Energy_ev -4441.77327

PM7_Electronic_Energy_ev -36495.80841

PM7_Dipole_Debye 3.67834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 417.41

PM7_COSMO_Volue_cubic_ang 479.89

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.65264308024988

OPENEYE_Name ~{N}-[2-[(4-benzyl-1-piperidyl)methyl]-3~{H}-benzimidazol-5-yl]methanesulfonamide

SMILES c1ccc(cc1)CC2CCN(CC2)Cc3nc4ccc(cc4[nH]3)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc2c(c1)[nH]c(n2)CN1CCC(CC1)Cc1ccccc1

InChI 1/C21H26N4O2S/c1-28(26,27)24-18-7-8-19-20(14-18)23-21(22-19)15-25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14,17,24H,9-13,15H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H26N4O2S/c1-28(26,27)24-18-7-8-19-20(14-18)23-21(22-19)15-25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14,17,24H,9-13,15H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,1,2,3,4,5,7,6,14,15,16,17,20,8,21,9,18,12,10,11,13,22,23,25,24,26,27,28/E:(3,4)(5,6)(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s14s15;;s9s18;s13;s10d13;s11s13;s16s17s21;s12;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s25;/rC:10.9457,3.559,0;11.1213,2.5746,0;10.0072,3.9047,0;10.3507,1.9291,0;9.2366,3.2592,0;.868,-.4979,0;;.868,1.5137,0;9.4044,2.2682,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.7988,-.3651,0;6.7986,1.3699,0;5.7936,-.3652,0;5.7934,1.3698,0;7.2962,.5024,0;-1.5239,3.8764,0;8.6378,1.6261,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;-1.5181,1.8764,0;-2.521,2.8735,0;-.521,2.8793,0;-1.521,2.8764,0;11.329,3.8801,0;11.5912,2.4038,0;9.9216,4.3973,0;10.4385,1.4369,0;8.7674,3.432,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.6796,.1814,0;-1.0239,3.8778,0;-2.0239,3.8749,0;-1.5254,4.3764,0;8.9588,1.2428,0;8.3168,2.0094,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;-1.9504,1.6251,0;

Duplicates ChEBI177875_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p0.sdf

Formula	C₂₁H₂₆N₄O₂S
MW	398.52
InChIKey	WAUCNDQNILDAKL-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.4808
PSA	86.47
MR	117.355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.62318
PM7_Total_Energy_ev	-4441.77327
PM7_Electronic_Energy_ev	-36495.80841
PM7_Dipole_Debye	3.67834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	417.41
PM7_COSMO_Volue_cubic_ang	479.89
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.65264308024988
OPENEYE_Name	~{N}-[2-[(4-benzyl-1-piperidyl)methyl]-3~{H}-benzimidazol-5-yl]methanesulfonamide
SMILES	c1ccc(cc1)CC2CCN(CC2)Cc3nc4ccc(cc4[nH]3)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc2c(c1)[nH]c(n2)CN1CCC(CC1)Cc1ccccc1
InChI	1/C21H26N4O2S/c1-28(26,27)24-18-7-8-19-20(14-18)23-21(22-19)15-25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14,17,24H,9-13,15H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H26N4O2S/c1-28(26,27)24-18-7-8-19-20(14-18)23-21(22-19)15-25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14,17,24H,9-13,15H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,1,2,3,4,5,7,6,14,15,16,17,20,8,21,9,18,12,10,11,13,22,23,25,24,26,27,28/E:(3,4)(5,6)(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s14;s15;s14s15;;s9s18;s13;s10d13;s11s13;s16s17s21;s12;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s25;/rC:10.9457,3.559,0;11.1213,2.5746,0;10.0072,3.9047,0;10.3507,1.9291,0;9.2366,3.2592,0;.868,-.4979,0;;.868,1.5137,0;9.4044,2.2682,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.7988,-.3651,0;6.7986,1.3699,0;5.7936,-.3652,0;5.7934,1.3698,0;7.2962,.5024,0;-1.5239,3.8764,0;8.6378,1.6261,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;-1.5181,1.8764,0;-2.521,2.8735,0;-.521,2.8793,0;-1.521,2.8764,0;11.329,3.8801,0;11.5912,2.4038,0;9.9216,4.3973,0;10.4385,1.4369,0;8.7674,3.432,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.6796,.1814,0;-1.0239,3.8778,0;-2.0239,3.8749,0;-1.5254,4.3764,0;8.9588,1.2428,0;8.3168,2.0094,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;-1.9504,1.6251,0;
Duplicates	ChEBI177875_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p0.sdf