CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177875_p7 (94118)

Formula C₂₁H₂₇N₄O₂S

MW 399.53

InChIKey WAUCNDQNILDAKL-MJRPFJFWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.695

PSA 87.67

MR 118.318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.64651

PM7_Total_Energy_ev -4449.24076

PM7_Electronic_Energy_ev -36789.32923

PM7_Dipole_Debye 10.77396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.629

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 417.53

PM7_COSMO_Volue_cubic_ang 481.86

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.629

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -7.6885

PM7_Electronigativity_ev 7.6885

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 7.5007019730998605

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

SMILES c1ccc(cc1)CC2CC[NH+](CC2)Cc3nc4ccc(cc4[nH]3)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc2c(c1)[nH]c(n2)C[N@@H+]1CC[C@H](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)/p+1/fC21H27N4O2S/h23,25H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:12.3338,-.8065,0;11.8338,-1.6726,0;11.8388,.0624,0;10.8286,-1.6697,0;10.8336,.0653,0;.868,-.4979,0;;.868,1.5137,0;10.3234,-.8007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.634,-1.1358,0;7.7518,.1912,0;5.8652,-.4882,0;6.983,.8388,0;7.5734,-.7928,0;-1.5239,3.8764,0;9.3234,-.7979,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;-1.5181,1.8764,0;-2.521,2.8735,0;-.521,2.8793,0;-1.521,2.8764,0;12.8338,-.808,0;12.0832,-2.106,0;12.0906,.4943,0;10.5786,-2.1027,0;10.5861,.4998,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;7.6597,-1.2853,0;-1.0239,3.8778,0;-2.0239,3.8749,0;-1.5254,4.3764,0;9.3219,-1.2979,0;9.3248,-.2979,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;-1.9504,1.6251,0;5.9509,.9951,0;

Duplicates ChEBI177875_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p7.sdf

Formula	C₂₁H₂₇N₄O₂S
MW	399.53
InChIKey	WAUCNDQNILDAKL-MJRPFJFWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.695
PSA	87.67
MR	118.318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.64651
PM7_Total_Energy_ev	-4449.24076
PM7_Electronic_Energy_ev	-36789.32923
PM7_Dipole_Debye	10.77396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.629
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	417.53
PM7_COSMO_Volue_cubic_ang	481.86
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.629
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-7.6885
PM7_Electronigativity_ev	7.6885
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	7.5007019730998605
OPENEYE_Name	~{N}-[2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-3~{H}-benzimidazol-5-yl]methanesulfonamide
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)Cc3nc4ccc(cc4[nH]3)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc2c(c1)[nH]c(n2)C[N@@H+]1CC[C@H](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)/p+1/fC21H27N4O2S/h23,25H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:12.3338,-.8065,0;11.8338,-1.6726,0;11.8388,.0624,0;10.8286,-1.6697,0;10.8336,.0653,0;.868,-.4979,0;;.868,1.5137,0;10.3234,-.8007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.634,-1.1358,0;7.7518,.1912,0;5.8652,-.4882,0;6.983,.8388,0;7.5734,-.7928,0;-1.5239,3.8764,0;9.3234,-.7979,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;-1.5181,1.8764,0;-2.521,2.8735,0;-.521,2.8793,0;-1.521,2.8764,0;12.8338,-.808,0;12.0832,-2.106,0;12.0906,.4943,0;10.5786,-2.1027,0;10.5861,.4998,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;7.6597,-1.2853,0;-1.0239,3.8778,0;-2.0239,3.8749,0;-1.5254,4.3764,0;9.3219,-1.2979,0;9.3248,-.2979,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;-1.9504,1.6251,0;5.9509,.9951,0;
Duplicates	ChEBI177875_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177875_p7.sdf