CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101138_p0 (1214)

Formula C₂₁H₂₆N₄O₂S

MW 398.52

InChIKey NFLDDZPDKNUJJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.9227

PSA 68.03

MR 120.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.43493

PM7_Total_Energy_ev -4441.26141

PM7_Electronic_Energy_ev -39688.11707

PM7_Dipole_Debye 4.78895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 492.45

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.318877349279961

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

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

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4607,-2.7919,0;-2.5473,-3.199,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL101138_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p0.sdf

Formula	C₂₁H₂₆N₄O₂S
MW	398.52
InChIKey	NFLDDZPDKNUJJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.9227
PSA	68.03
MR	120.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.43493
PM7_Total_Energy_ev	-4441.26141
PM7_Electronic_Energy_ev	-39688.11707
PM7_Dipole_Debye	4.78895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	492.45
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.318877349279961
OPENEYE_Name	2-[5-[(2~{R},5~{S})-5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-1~{H}-indol-3-yl]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc(cc1)CN2CCN(S2(=O)=O)c3ccc4c(c3)c(c[nH]4)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4607,-2.7919,0;-2.5473,-3.199,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL101138_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101138_p0.sdf