CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196822_s0_p0 (2539656)

Formula C₂₆H₂₉N₃O₂S

MW 447.59

InChIKey PNTZTLITXZHKSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.6864

PSA 61.03

MR 133.013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.24199

PM7_Total_Energy_ev -4908.93597

PM7_Electronic_Energy_ev -43128.47319

PM7_Dipole_Debye 9.15479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.827

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 463.79

PM7_COSMO_Volue_cubic_ang 545.38

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 7.827

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -4.1615

PM7_Electronigativity_ev 4.1615

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 2.362308314009003

OPENEYE_Name 4-[[[(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]amino]methyl]-~{N},~{N}-dimethyl-aniline

SMILES c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCc5ccc(cc5)N(C)C

Canonical_SMILES CN(c1ccc(cc1)CN[C@@H]1C[C@H]1c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)C

InChI 1/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3

InChI_3D 1S/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3/t24-,25+/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,10,11,5,6,4,8,9,7,19,21,12,20,26,15,13,14,17,18,22,23,16,28,29,27,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)(30,31)/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4d12;s12;s5d6;s7d14;s8d9;d10s11;s14;;s19;s13s20;s20s22;;;s15;s16s21;s23s26;s17s24s25;;;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-3.2512,3.2586,0;-1.5162,3.263,0;.868,1.5138,0;-3.2538,4.2638,0;-1.5188,4.2682,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;-2.3825,2.7633,0;1.736,1.0058,0;-2.3876,4.7737,0;3.3118,3.219,0;2.6938,-.3125,0;-1.8497,-.677,0;3.2858,.5023,0;-.8653,-.5013,0;-1.5101,.2655,0;-3.2574,6.2715,0;-1.5253,6.2759,0;-2.38,1.7633,0;2.6938,1.3169,0;-2.3774,.7633,0;-2.3901,5.7737,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-3.6833,3.0069,0;-1.083,3.0135,0;.868,2.0138,0;-3.6882,4.5115,0;-1.0857,4.518,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-1.8485,-1.177,0;-2.3424,-.5916,0;3.6573,.8369,0;3.6574,.1677,0;-.6934,-.9708,0;-1.1894,.6491,0;-3.5063,5.8379,0;-3.0085,6.7052,0;-3.691,6.5204,0;-1.7764,6.7083,0;-1.2742,5.8435,0;-1.093,6.527,0;-2.8799,1.7621,0;-1.88,1.7646,0;-2.8098,.5122,0;

Duplicates CHEMBL5196822_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p0.sdf

Formula	C₂₆H₂₉N₃O₂S
MW	447.59
InChIKey	PNTZTLITXZHKSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.6864
PSA	61.03
MR	133.013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.24199
PM7_Total_Energy_ev	-4908.93597
PM7_Electronic_Energy_ev	-43128.47319
PM7_Dipole_Debye	9.15479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.827
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	463.79
PM7_COSMO_Volue_cubic_ang	545.38
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	7.827
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-4.1615
PM7_Electronigativity_ev	4.1615
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	2.362308314009003
OPENEYE_Name	4-[[[(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]amino]methyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCc5ccc(cc5)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)CN[C@@H]1C[C@H]1c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)C
InChI	1/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3
InChI_3D	1S/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3/t24-,25+/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,10,11,5,6,4,8,9,7,19,21,12,20,26,15,13,14,17,18,22,23,16,28,29,27,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)(30,31)/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4d12;s12;s5d6;s7d14;s8d9;d10s11;s14;;s19;s13s20;s20s22;;;s15;s16s21;s23s26;s17s24s25;;;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-3.2512,3.2586,0;-1.5162,3.263,0;.868,1.5138,0;-3.2538,4.2638,0;-1.5188,4.2682,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;-2.3825,2.7633,0;1.736,1.0058,0;-2.3876,4.7737,0;3.3118,3.219,0;2.6938,-.3125,0;-1.8497,-.677,0;3.2858,.5023,0;-.8653,-.5013,0;-1.5101,.2655,0;-3.2574,6.2715,0;-1.5253,6.2759,0;-2.38,1.7633,0;2.6938,1.3169,0;-2.3774,.7633,0;-2.3901,5.7737,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-3.6833,3.0069,0;-1.083,3.0135,0;.868,2.0138,0;-3.6882,4.5115,0;-1.0857,4.518,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-1.8485,-1.177,0;-2.3424,-.5916,0;3.6573,.8369,0;3.6574,.1677,0;-.6934,-.9708,0;-1.1894,.6491,0;-3.5063,5.8379,0;-3.0085,6.7052,0;-3.691,6.5204,0;-1.7764,6.7083,0;-1.2742,5.8435,0;-1.093,6.527,0;-2.8799,1.7621,0;-1.88,1.7646,0;-2.8098,.5122,0;
Duplicates	CHEMBL5196822_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p0.sdf