CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104016_s0_p0 (4134)

Formula C₂₂H₂₇N₃O₂S

MW 397.53

InChIKey RFHPREVODUNBJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 5.3975

PSA 69.82

MR 115.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.73883

PM7_Total_Energy_ev -4391.4997

PM7_Electronic_Energy_ev -39575.92527

PM7_Dipole_Debye 5.82243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 385.77

PM7_COSMO_Volue_cubic_ang 491.26

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.0898510808646917

OPENEYE_Name 5-(dimethylamino)-~{N}-[(1~{R})-3-(methylamino)-1-phenyl-propyl]naphthalene-1-sulfonamide

SMILES c1ccc(cc1)C(CCNC)NS(=O)(=O)c2cccc3c2cccc3N(C)C

Canonical_SMILES CNCC[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

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/t20-/m1/s1

AuxInfo 1/0/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)/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.7219,6.4894,0;1.7334,-1.9981,0;.0014,-1.9975,0;2.9562,5.6294,0;2.4539,6.4941,0;3.4585,4.7647,0;1.5892,5.9918,0;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;.473,6.0558,0;.9707,6.9231,0;.2882,6.7383,0;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;2.2028,6.9264,0;3.7097,4.3324,0;1.5906,5.4918,0;2.1602,4.5112,0;

Duplicates CHEMBL104016_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p0.sdf

Formula	C₂₂H₂₇N₃O₂S
MW	397.53
InChIKey	RFHPREVODUNBJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	5.3975
PSA	69.82
MR	115.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.73883
PM7_Total_Energy_ev	-4391.4997
PM7_Electronic_Energy_ev	-39575.92527
PM7_Dipole_Debye	5.82243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	385.77
PM7_COSMO_Volue_cubic_ang	491.26
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.0898510808646917
OPENEYE_Name	5-(dimethylamino)-~{N}-[(1~{R})-3-(methylamino)-1-phenyl-propyl]naphthalene-1-sulfonamide
SMILES	c1ccc(cc1)C(CCNC)NS(=O)(=O)c2cccc3c2cccc3N(C)C
Canonical_SMILES	CNCC[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
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/t20-/m1/s1
AuxInfo	1/0/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)/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.7219,6.4894,0;1.7334,-1.9981,0;.0014,-1.9975,0;2.9562,5.6294,0;2.4539,6.4941,0;3.4585,4.7647,0;1.5892,5.9918,0;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;.473,6.0558,0;.9707,6.9231,0;.2882,6.7383,0;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;2.2028,6.9264,0;3.7097,4.3324,0;1.5906,5.4918,0;2.1602,4.5112,0;
Duplicates	CHEMBL104016_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104016_s0_p0.sdf