CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104016_s0_p7 (4135)

Formula C₂₂H₂₈N₃O₂S

MW 398.54

InChIKey RFHPREVODUNBJW-ALVLGLFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.9804

PSA 74.4

MR 117.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.33662

PM7_Total_Energy_ev -4398.6825

PM7_Electronic_Energy_ev -40221.64485

PM7_Dipole_Debye 18.36133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 390.26

PM7_COSMO_Volue_cubic_ang 495.89

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -7.3645

PM7_Electronigativity_ev 7.3645

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 7.657187667654949

OPENEYE_Name [(3~{R})-3-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-3-phenyl-propyl]-methyl-ammonium

SMILES c1ccc(cc1)C(CC[NH2+]C)NS(=O)(=O)c2cccc3c2cccc3N(C)C

Canonical_SMILES C[NH2+]CC[C@H](c1ccccc1)NS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C22H27N3O2S/c1-23-16-15-20(17-9-5-4-6-10-17)24-28(26,27)22-14-8-11-18-19(22)12-7-13-21(18)25(2)3/h4-14,20,23-24H,15-16H2,1-3H3/p+1/fC22H28N3O2S/h23H/q+1

InChI_3D 1S/C22H27N3O2S/c1-23-16-15-20(17-9-5-4-6-10-17)24-28(26,27)22-14-8-11-18-19(22)12-7-13-21(18)25(2)3/h4-14,20,23-24H,15-16H2,1-3H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,8,9,7,6,10,11,20,21,14,12,13,22,15,16,23,24,25,26,27,28/E:(2,3)(5,6)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s7;s6d12;d8s9;d10s12;d11s13;;;;;s20;s14s20;s17s21;s22;s15s18s19;;;s16s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s23;/rC:6.7101,6.6536,0;5.8442,7.1538,0;6.7157,5.6536,0;0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;4.975,6.6489,0;5.8465,5.1487,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.9717,5.6437,0;.8679,-.4978,0;2.6012,1.5124,0;1.4493,8.2234,0;1.7334,-1.9981,0;.0014,-1.9975,0;2.9562,5.6294,0;2.4539,6.4941,0;3.4585,4.7647,0;1.9516,7.3588,0;2.5939,4.2624,0;.8676,-1.4978,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5965,3.2624,0;7.1425,6.9048,0;5.8436,7.6538,0;7.1497,5.4054,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;4.542,6.899,0;5.8493,4.6487,0;-.4327,-.2506,0;3.9064,1.258,0;1.8816,8.4746,0;1.1981,8.6558,0;1.017,7.9723,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;2.5239,5.3782,0;3.3886,5.8805,0;2.8863,6.7452,0;2.0216,6.2429,0;3.7097,4.3324,0;1.5193,7.1076,0;2.1602,4.5112,0;2.3839,7.6099,0;

Duplicates CHEMBL104016_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p7.sdf

Formula	C₂₂H₂₈N₃O₂S
MW	398.54
InChIKey	RFHPREVODUNBJW-ALVLGLFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.9804
PSA	74.4
MR	117.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.33662
PM7_Total_Energy_ev	-4398.6825
PM7_Electronic_Energy_ev	-40221.64485
PM7_Dipole_Debye	18.36133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	390.26
PM7_COSMO_Volue_cubic_ang	495.89
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-7.3645
PM7_Electronigativity_ev	7.3645
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	7.657187667654949
OPENEYE_Name	[(3~{R})-3-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-3-phenyl-propyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(CC[NH2+]C)NS(=O)(=O)c2cccc3c2cccc3N(C)C
Canonical_SMILES	C[NH2+]CC[C@H](c1ccccc1)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C22H27N3O2S/c1-23-16-15-20(17-9-5-4-6-10-17)24-28(26,27)22-14-8-11-18-19(22)12-7-13-21(18)25(2)3/h4-14,20,23-24H,15-16H2,1-3H3/p+1/fC22H28N3O2S/h23H/q+1
InChI_3D	1S/C22H27N3O2S/c1-23-16-15-20(17-9-5-4-6-10-17)24-28(26,27)22-14-8-11-18-19(22)12-7-13-21(18)25(2)3/h4-14,20,23-24H,15-16H2,1-3H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,8,9,7,6,10,11,20,21,14,12,13,22,15,16,23,24,25,26,27,28/E:(2,3)(5,6)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s7;s6d12;d8s9;d10s12;d11s13;;;;;s20;s14s20;s17s21;s22;s15s18s19;;;s16s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s23;/rC:6.7101,6.6536,0;5.8442,7.1538,0;6.7157,5.6536,0;0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;4.975,6.6489,0;5.8465,5.1487,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.9717,5.6437,0;.8679,-.4978,0;2.6012,1.5124,0;1.4493,8.2234,0;1.7334,-1.9981,0;.0014,-1.9975,0;2.9562,5.6294,0;2.4539,6.4941,0;3.4585,4.7647,0;1.9516,7.3588,0;2.5939,4.2624,0;.8676,-1.4978,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5965,3.2624,0;7.1425,6.9048,0;5.8436,7.6538,0;7.1497,5.4054,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;4.542,6.899,0;5.8493,4.6487,0;-.4327,-.2506,0;3.9064,1.258,0;1.8816,8.4746,0;1.1981,8.6558,0;1.017,7.9723,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;2.5239,5.3782,0;3.3886,5.8805,0;2.8863,6.7452,0;2.0216,6.2429,0;3.7097,4.3324,0;1.5193,7.1076,0;2.1602,4.5112,0;2.3839,7.6099,0;
Duplicates	CHEMBL104016_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p7.sdf