CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112296_p0 (13465)

Formula C₂₀H₂₅N₃O₂S

MW 371.5

InChIKey VSLGRSUBCKRTAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 5.0068

PSA 76.71

MR 107.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.09908

PM7_Total_Energy_ev -4119.36563

PM7_Electronic_Energy_ev -36001.8212

PM7_Dipole_Debye 7.79629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 356.39

PM7_COSMO_Volue_cubic_ang 461.57

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.2268938457736036

OPENEYE_Name 4-[3-[2-(diethylamino)ethyl]indol-1-yl]sulfonylaniline

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)N)CCN(CC)CC

Canonical_SMILES CCN(CCc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)N)CC

InChI 1/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3

InChI_3D 1S/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3

AuxInfo 1/0/N:15,16,18,19,1,2,3,4,5,6,7,8,17,20,9,11,13,14,10,12,22,23,21,24,25,26/E:(1,2)(3,4)(9,10)(11,12)(24,25)/CRV:26.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;s11;s15;s16;s17;s9s12;s13;s18s19s20;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.6044,4.3898,0;2.9543,4.9259,0;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;3.933,5.131,0;3.3118,3.219,0;2.2824,-4.6519,0;5.577,-3.5816,0;3.0028,-1.2636,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.242,6.0821,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;1.9108,-4.3174,0;2.6539,-4.9865,0;1.9478,-5.0235,0;5.681,-3.0926,0;5.473,-4.0707,0;6.0661,-3.6856,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.9075,6.4537,0;4.7311,6.1861,0;

Duplicates CHEMBL112296_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p0.sdf

Formula	C₂₀H₂₅N₃O₂S
MW	371.5
InChIKey	VSLGRSUBCKRTAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	5.0068
PSA	76.71
MR	107.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.09908
PM7_Total_Energy_ev	-4119.36563
PM7_Electronic_Energy_ev	-36001.8212
PM7_Dipole_Debye	7.79629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	356.39
PM7_COSMO_Volue_cubic_ang	461.57
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.2268938457736036
OPENEYE_Name	4-[3-[2-(diethylamino)ethyl]indol-1-yl]sulfonylaniline
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)N)CCN(CC)CC
Canonical_SMILES	CCN(CCc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)N)CC
InChI	1/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3
InChI_3D	1S/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3
AuxInfo	1/0/N:15,16,18,19,1,2,3,4,5,6,7,8,17,20,9,11,13,14,10,12,22,23,21,24,25,26/E:(1,2)(3,4)(9,10)(11,12)(24,25)/CRV:26.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;s11;s15;s16;s17;s9s12;s13;s18s19s20;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.6044,4.3898,0;2.9543,4.9259,0;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;3.933,5.131,0;3.3118,3.219,0;2.2824,-4.6519,0;5.577,-3.5816,0;3.0028,-1.2636,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.242,6.0821,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;1.9108,-4.3174,0;2.6539,-4.9865,0;1.9478,-5.0235,0;5.681,-3.0926,0;5.473,-4.0707,0;6.0661,-3.6856,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.9075,6.4537,0;4.7311,6.1861,0;
Duplicates	CHEMBL112296_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p0.sdf