CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101138_p7 (1215)

Formula C₂₁H₂₇N₄O₂S

MW 399.53

InChIKey NFLDDZPDKNUJJZ-YVDUQUQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.5056

PSA 69.23

MR 121.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.63078

PM7_Total_Energy_ev -4448.69277

PM7_Electronic_Energy_ev -40873.11845

PM7_Dipole_Debye 14.22078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.436

PM7_COSMO_Area_square_ang 371.95

PM7_COSMO_Volue_cubic_ang 486.07

PM7_Electron_Affinity_ev 3.436

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.3075

PM7_Electronigativity_ev 7.3075

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 6.896494414309699

OPENEYE_Name 2-[5-[(2~{R},5~{S})-5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)CN2CCN(S2(=O)=O)c3ccc4c(c3)c(c[nH]4)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)N1CCN(S1(=O)=O)Cc1ccccc1)C

InChI 1/C21H26N4O2S/c1-23(2)11-10-18-15-22-21-9-8-19(14-20(18)21)25-13-12-24(28(25,26)27)16-17-6-4-3-5-7-17/h3-9,14-15,22H,10-13,16H2,1-2H3/p+1/fC21H27N4O2S/h23H/q+1

InChI_3D 1S/C21H26N4O2S/c1-23(2)11-10-18-15-22-21-9-8-19(14-20(18)21)25-13-12-24(28(25,26)27)16-17-6-4-3-5-7-17/h3-9,14-15,22H,10-13,16H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,7,6,19,21,16,15,8,9,20,11,12,14,10,13,22,25,24,23,26,27,28/E:(1,2)(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d9s10;s6d10;s7d8;;s15;;;s12;s11;s19;s9s13;s14s15;s16s20;s17s18s21;;;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:-4.2294,-5.7451,0;-4.8193,-4.9376,0;-3.2345,-5.6439,0;-4.4101,-4.0194,0;-2.8253,-4.7257,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.411,-3.9088,0;2.6938,-.3125,0;1.736,1.0058,0;;-2.4271,-.469,0;-3.0965,-1.214,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-3.004,-2.9955,0;3.3117,-2.2146,0;2.6938,1.3169,0;-1.5143,-.8772,0;-2.5969,-2.0821,0;3.6207,-3.1657,0;-.6144,-1.8694,0;-1.5079,-2.8669,0;-1.6144,-1.8726,0;-4.4329,-6.2018,0;-5.3165,-4.9904,0;-2.9414,-6.0489,0;-4.705,-3.6157,0;-2.3279,-4.6751,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-2.8317,-.1752,0;-2.1768,-.0362,0;-3.5012,-1.5076,0;-3.4311,-.8425,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4607,-2.7919,0;-2.5473,-3.199,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;

Duplicates CHEMBL101138_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p7.sdf

Formula	C₂₁H₂₇N₄O₂S
MW	399.53
InChIKey	NFLDDZPDKNUJJZ-YVDUQUQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.5056
PSA	69.23
MR	121.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.63078
PM7_Total_Energy_ev	-4448.69277
PM7_Electronic_Energy_ev	-40873.11845
PM7_Dipole_Debye	14.22078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.436
PM7_COSMO_Area_square_ang	371.95
PM7_COSMO_Volue_cubic_ang	486.07
PM7_Electron_Affinity_ev	3.436
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.3075
PM7_Electronigativity_ev	7.3075
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	6.896494414309699
OPENEYE_Name	2-[5-[(2~{R},5~{S})-5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CN2CCN(S2(=O)=O)c3ccc4c(c3)c(c[nH]4)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)N1CCN(S1(=O)=O)Cc1ccccc1)C
InChI	1/C21H26N4O2S/c1-23(2)11-10-18-15-22-21-9-8-19(14-20(18)21)25-13-12-24(28(25,26)27)16-17-6-4-3-5-7-17/h3-9,14-15,22H,10-13,16H2,1-2H3/p+1/fC21H27N4O2S/h23H/q+1
InChI_3D	1S/C21H26N4O2S/c1-23(2)11-10-18-15-22-21-9-8-19(14-20(18)21)25-13-12-24(28(25,26)27)16-17-6-4-3-5-7-17/h3-9,14-15,22H,10-13,16H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,7,6,19,21,16,15,8,9,20,11,12,14,10,13,22,25,24,23,26,27,28/E:(1,2)(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d9s10;s6d10;s7d8;;s15;;;s12;s11;s19;s9s13;s14s15;s16s20;s17s18s21;;;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:-4.2294,-5.7451,0;-4.8193,-4.9376,0;-3.2345,-5.6439,0;-4.4101,-4.0194,0;-2.8253,-4.7257,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.411,-3.9088,0;2.6938,-.3125,0;1.736,1.0058,0;;-2.4271,-.469,0;-3.0965,-1.214,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-3.004,-2.9955,0;3.3117,-2.2146,0;2.6938,1.3169,0;-1.5143,-.8772,0;-2.5969,-2.0821,0;3.6207,-3.1657,0;-.6144,-1.8694,0;-1.5079,-2.8669,0;-1.6144,-1.8726,0;-4.4329,-6.2018,0;-5.3165,-4.9904,0;-2.9414,-6.0489,0;-4.705,-3.6157,0;-2.3279,-4.6751,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-2.8317,-.1752,0;-2.1768,-.0362,0;-3.5012,-1.5076,0;-3.4311,-.8425,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4607,-2.7919,0;-2.5473,-3.199,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;
Duplicates	CHEMBL101138_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p7.sdf