CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101364_p7 (1443)

Formula C₂₁H₃₀N₃O₅S₂

MW 468.61

InChIKey AJTVZVMSGMQPCL-XKLKHVDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.4296

PSA 122.77

MR 126.482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.92841

PM7_Total_Energy_ev -5365.45356

PM7_Electronic_Energy_ev -50319.49216

PM7_Dipole_Debye 22.55038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.338

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 408.38

PM7_COSMO_Volue_cubic_ang 570.48

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 11.338

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 7.74247670058918

OPENEYE_Name (~{S})-allyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]-[2-[4-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(ccc1CC[NH+](CC=C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C

Canonical_SMILES C=CC[N@H+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3/p+1/fC21H30N3O5S2/h24H/q+1

InChI_3D 1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3/p+1

AuxInfo 1/1/N:13,15,16,14,1,2,3,4,5,6,7,8,17,18,19,20,21,9,10,11,12,22,23,24,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(25,26)(27,28)/F:m/E:m/CRV:30.6,31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;s9;s14;s17;;s20;s10;s11;s18s19s20;;;;;s12s21;s15s22d25d26;s16s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,-6.5052,0;-1.7425,-8.0077,0;-1.7395,-6.0026,0;-.872,-7.5051,0;;0,2.0104,0;-2.6071,-7.5052,0;-.866,-6.5,0;-2.5,-3.866,0;-2,-3,0;-1.7321,4.7604,0;-4.1226,-10.3802,0;0,-1,0;-1,-3,0;0,-2,0;0,-4,0;0,-5,0;0,3.7604,0;-4.1226,-8.3802,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;-5.1226,-9.3802,0;-3.1226,-9.3802,0;0,-6,0;-.866,4.2604,0;-4.1226,-9.3802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,-6.2558,0;-1.7432,-8.5077,0;-1.7409,-5.5026,0;-.4397,-7.7564,0;-2.25,-4.299,0;-3,-3.866,0;-2.25,-2.567,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-3.6226,-10.3802,0;-4.6226,-10.3802,0;-4.1226,-10.8802,0;.5,-1,0;-.5,-1,0;-1,-3.5,0;-1,-2.5,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;.433,4.0104,0;-4.5556,-8.1302,0;.5,-3,0;

Duplicates CHEMBL101364_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p7.sdf

Formula	C₂₁H₃₀N₃O₅S₂
MW	468.61
InChIKey	AJTVZVMSGMQPCL-XKLKHVDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.4296
PSA	122.77
MR	126.482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.92841
PM7_Total_Energy_ev	-5365.45356
PM7_Electronic_Energy_ev	-50319.49216
PM7_Dipole_Debye	22.55038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.338
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	408.38
PM7_COSMO_Volue_cubic_ang	570.48
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	11.338
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	7.74247670058918
OPENEYE_Name	(~{S})-allyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]-[2-[4-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH+](CC=C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C
Canonical_SMILES	C=CC[N@H+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3/p+1/fC21H30N3O5S2/h24H/q+1
InChI_3D	1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3/p+1
AuxInfo	1/1/N:13,15,16,14,1,2,3,4,5,6,7,8,17,18,19,20,21,9,10,11,12,22,23,24,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(25,26)(27,28)/F:m/E:m/CRV:30.6,31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;s9;s14;s17;;s20;s10;s11;s18s19s20;;;;;s12s21;s15s22d25d26;s16s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,-6.5052,0;-1.7425,-8.0077,0;-1.7395,-6.0026,0;-.872,-7.5051,0;;0,2.0104,0;-2.6071,-7.5052,0;-.866,-6.5,0;-2.5,-3.866,0;-2,-3,0;-1.7321,4.7604,0;-4.1226,-10.3802,0;0,-1,0;-1,-3,0;0,-2,0;0,-4,0;0,-5,0;0,3.7604,0;-4.1226,-8.3802,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;-5.1226,-9.3802,0;-3.1226,-9.3802,0;0,-6,0;-.866,4.2604,0;-4.1226,-9.3802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,-6.2558,0;-1.7432,-8.5077,0;-1.7409,-5.5026,0;-.4397,-7.7564,0;-2.25,-4.299,0;-3,-3.866,0;-2.25,-2.567,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-3.6226,-10.3802,0;-4.6226,-10.3802,0;-4.1226,-10.8802,0;.5,-1,0;-.5,-1,0;-1,-3.5,0;-1,-2.5,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;.433,4.0104,0;-4.5556,-8.1302,0;.5,-3,0;
Duplicates	CHEMBL101364_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p7.sdf