CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197300_p0 (2540162)

Formula C₁₇H₁₈N₂O₂S

MW 314.4

InChIKey IYZGRUWYPHQOBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.5507

PSA 73.47

MR 88.2954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.49734

PM7_Total_Energy_ev -3469.90563

PM7_Electronic_Energy_ev -26408.87341

PM7_Dipole_Debye 5.47987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 319.47

PM7_COSMO_Volue_cubic_ang 372.81

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.859789667306462

OPENEYE_Name 3-[1-(benzenesulfonyl)indol-3-yl]propan-1-amine

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCN

Canonical_SMILES NCCCc1cn(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

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

AuxInfo 1/0/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)/CRV:22.6/rA:40nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/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;/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;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.5951,-4.4883,0;4.4187,-4.2208,0;

Duplicates CHEMBL5197300_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p0.sdf

Formula	C₁₇H₁₈N₂O₂S
MW	314.4
InChIKey	IYZGRUWYPHQOBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.5507
PSA	73.47
MR	88.2954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.49734
PM7_Total_Energy_ev	-3469.90563
PM7_Electronic_Energy_ev	-26408.87341
PM7_Dipole_Debye	5.47987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	319.47
PM7_COSMO_Volue_cubic_ang	372.81
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.859789667306462
OPENEYE_Name	3-[1-(benzenesulfonyl)indol-3-yl]propan-1-amine
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCN
Canonical_SMILES	NCCCc1cn(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
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
AuxInfo	1/0/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)/CRV:22.6/rA:40nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/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;/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;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.5951,-4.4883,0;4.4187,-4.2208,0;
Duplicates	CHEMBL5197300_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197300_p0.sdf