CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197300_p7 (2540163)

Formula C₁₇H₁₉N₂O₂S

MW 315.41

InChIKey IYZGRUWYPHQOBK-MUKLXTOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.1336

PSA 75.09

MR 89.5531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.24753

PM7_Total_Energy_ev -3476.86965

PM7_Electronic_Energy_ev -26761.76453

PM7_Dipole_Debye 24.53138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.212

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 319.51

PM7_COSMO_Volue_cubic_ang 374.64

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.212

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 7.835512570215098

OPENEYE_Name 3-[1-(benzenesulfonyl)indol-3-yl]propylammonium

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCC[NH3+]

Canonical_SMILES [NH3+]CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1

InChI 1/C17H18N2O2S/c18-12-6-7-14-13-19(17-11-5-4-10-16(14)17)22(20,21)15-8-2-1-3-9-15/h1-5,8-11,13H,6-7,12,18H2/p+1/fC17H19N2O2S/h18H/q+1

InChI_3D 1S/C17H18N2O2S/c18-12-6-7-14-13-19(17-11-5-4-10-16(14)17)22(20,21)15-8-2-1-3-9-15/h1-5,8-11,13H,6-7,12,18H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,16,15,8,9,6,7,17,10,12,14,11,13,19,18,20,21,22/E:(2,3)(8,9)(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;s12;s15;s16;s10s13;s17;;;s14s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;2.6938,1.3169,0;3.9297,-4.1168,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.0842,-4.5923,0;

Duplicates CHEMBL5197300_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p7.sdf

Formula	C₁₇H₁₉N₂O₂S
MW	315.41
InChIKey	IYZGRUWYPHQOBK-MUKLXTOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.1336
PSA	75.09
MR	89.5531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.24753
PM7_Total_Energy_ev	-3476.86965
PM7_Electronic_Energy_ev	-26761.76453
PM7_Dipole_Debye	24.53138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.212
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	319.51
PM7_COSMO_Volue_cubic_ang	374.64
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.212
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	7.835512570215098
OPENEYE_Name	3-[1-(benzenesulfonyl)indol-3-yl]propylammonium
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C17H18N2O2S/c18-12-6-7-14-13-19(17-11-5-4-10-16(14)17)22(20,21)15-8-2-1-3-9-15/h1-5,8-11,13H,6-7,12,18H2/p+1/fC17H19N2O2S/h18H/q+1
InChI_3D	1S/C17H18N2O2S/c18-12-6-7-14-13-19(17-11-5-4-10-16(14)17)22(20,21)15-8-2-1-3-9-15/h1-5,8-11,13H,6-7,12,18H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,16,15,8,9,6,7,17,10,12,14,11,13,19,18,20,21,22/E:(2,3)(8,9)(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;s12;s15;s16;s10s13;s17;;;s14s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;2.6938,1.3169,0;3.9297,-4.1168,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.0842,-4.5923,0;
Duplicates	CHEMBL5197300_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p7.sdf