CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191650_p0 (2533985)

Formula C₂₅H₂₇N₃O₃S

MW 449.57

InChIKey YZVMIEZLDMNGJF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 5.2583

PSA 86.89

MR 129.677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.27263

PM7_Total_Energy_ev -5056.05408

PM7_Electronic_Energy_ev -46444.89397

PM7_Dipole_Debye 9.01322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 431.42

PM7_COSMO_Volue_cubic_ang 544.45

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.685668811055516

OPENEYE_Name ~{N}-[2-[[4-[(1~{S})-4-phenylindolin-1-yl]sulfonylphenyl]methylamino]ethyl]acetamide

SMILES c1ccc(cc1)c2cccc3c2CCN3S(=O)(=O)c4ccc(cc4)CNCCNC(=O)C

Canonical_SMILES CC(=O)NCCNCc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,10,8,9,11,12,20,25,24,21,23,19,16,13,18,14,15,17,28,27,26,29,30,31,32/E:(3,4)(6,7)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;d5s6;s7s13;d14;s8d9;d10s15;s11d12;;s15;s20;s19;s16;;s24;s17s21;s19s24;s23s25;d19;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;/rC:.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.8675,-1.4978,0;.868,-.4978,0;1.736,-.0012,0;3.933,5.131,0;1.736,1.0058,0;3.3118,3.219,0;8.1546,6.9138,0;2.6938,-.3125,0;3.2858,.5023,0;9.1328,7.1217,0;4.242,6.0821,0;6.5073,7.449,0;5.5292,7.2411,0;2.6938,1.3169,0;7.4855,7.6569,0;4.551,7.0332,0;7.8456,5.9627,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;9.2367,6.6326,0;9.0288,7.6108,0;9.6218,7.2257,0;4.7176,5.9276,0;3.7665,6.2366,0;6.6113,6.9599,0;6.4034,7.9381,0;5.4252,7.7301,0;5.6332,6.752,0;7.64,8.1325,0;4.2165,7.4047,0;

Duplicates CHEMBL5191650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p0.sdf

Formula	C₂₅H₂₇N₃O₃S
MW	449.57
InChIKey	YZVMIEZLDMNGJF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	5.2583
PSA	86.89
MR	129.677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.27263
PM7_Total_Energy_ev	-5056.05408
PM7_Electronic_Energy_ev	-46444.89397
PM7_Dipole_Debye	9.01322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	431.42
PM7_COSMO_Volue_cubic_ang	544.45
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.685668811055516
OPENEYE_Name	~{N}-[2-[[4-[(1~{S})-4-phenylindolin-1-yl]sulfonylphenyl]methylamino]ethyl]acetamide
SMILES	c1ccc(cc1)c2cccc3c2CCN3S(=O)(=O)c4ccc(cc4)CNCCNC(=O)C
Canonical_SMILES	CC(=O)NCCNCc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,10,8,9,11,12,20,25,24,21,23,19,16,13,18,14,15,17,28,27,26,29,30,31,32/E:(3,4)(6,7)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;d5s6;s7s13;d14;s8d9;d10s15;s11d12;;s15;s20;s19;s16;;s24;s17s21;s19s24;s23s25;d19;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;/rC:.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.8675,-1.4978,0;.868,-.4978,0;1.736,-.0012,0;3.933,5.131,0;1.736,1.0058,0;3.3118,3.219,0;8.1546,6.9138,0;2.6938,-.3125,0;3.2858,.5023,0;9.1328,7.1217,0;4.242,6.0821,0;6.5073,7.449,0;5.5292,7.2411,0;2.6938,1.3169,0;7.4855,7.6569,0;4.551,7.0332,0;7.8456,5.9627,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;9.2367,6.6326,0;9.0288,7.6108,0;9.6218,7.2257,0;4.7176,5.9276,0;3.7665,6.2366,0;6.6113,6.9599,0;6.4034,7.9381,0;5.4252,7.7301,0;5.6332,6.752,0;7.64,8.1325,0;4.2165,7.4047,0;
Duplicates	CHEMBL5191650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p0.sdf