CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109106_s0_p0 (9756)

Formula C₁₇H₂₈N₂O₃S

MW 340.48

InChIKey KMKDWAVOPQHGSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.8394

PSA 78.02

MR 98.7995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.42178

PM7_Total_Energy_ev -3901.26036

PM7_Electronic_Energy_ev -30569.94236

PM7_Dipole_Debye 6.8938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 373

PM7_COSMO_Volue_cubic_ang 430.21

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.3610314596821658

OPENEYE_Name ~{N}-[4-[(1~{S})-4-(azepan-1-yl)-1-hydroxy-butyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1C(CCCN2CCCCCC2)O)NS(=O)(=O)C

Canonical_SMILES O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCCN1CCCCCC1

InChI 1/C17H28N2O3S/c1-23(21,22)18-16-10-8-15(9-11-16)17(20)7-6-14-19-12-4-2-3-5-13-19/h8-11,17-18,20H,2-7,12-14H2,1H3

InChI_3D 1S/C17H28N2O3S/c1-23(21,22)18-16-10-8-15(9-11-16)17(20)7-6-14-19-12-4-2-3-5-13-19/h8-11,17-18,20H,2-7,12-14H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:13,7,8,9,10,14,15,1,2,3,4,11,12,16,5,6,17,19,18,22,20,21,23/E:(2,3)(4,5)(8,9)(10,11)(12,13)(21,22)/CRV:23.6/rA:51cCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;;;s14;s14;s5s15;s11s12s16;s6;;;s17;s13s19d20d21;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s22;/rC:-1.6889,5.3526,0;-1.6685,7.0875,0;-2.694,5.3644,0;-2.6737,7.0993,0;-1.1812,6.2142,0;-3.1915,6.2378,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-5.9616,4.5381,0;.5452,4.1939,0;.5569,5.1938,0;.5335,3.1939,0;.5687,6.1937,0;.5218,2.194,0;-4.9414,6.2583,0;-6.3116,5.9083,0;-4.5914,4.8881,0;.5804,7.1937,0;-5.4515,5.3982,0;-1.4433,4.9171,0;-1.4129,7.5172,0;-2.9478,4.9336,0;-2.9173,7.5359,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-5.5315,4.283,0;-6.3916,4.7931,0;-6.2166,4.108,0;1.0452,4.188,0;.0453,4.1997,0;.057,5.1997,0;1.0569,5.1879,0;1.0335,3.1881,0;.0335,3.1998,0;1.0686,6.1879,0;-5.1863,6.6942,0;1.0163,7.4386,0;

Duplicates CHEMBL109106_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p0.sdf

Formula	C₁₇H₂₈N₂O₃S
MW	340.48
InChIKey	KMKDWAVOPQHGSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.8394
PSA	78.02
MR	98.7995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.42178
PM7_Total_Energy_ev	-3901.26036
PM7_Electronic_Energy_ev	-30569.94236
PM7_Dipole_Debye	6.8938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	373
PM7_COSMO_Volue_cubic_ang	430.21
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.3610314596821658
OPENEYE_Name	~{N}-[4-[(1~{S})-4-(azepan-1-yl)-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN2CCCCCC2)O)NS(=O)(=O)C
Canonical_SMILES	O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCCN1CCCCCC1
InChI	1/C17H28N2O3S/c1-23(21,22)18-16-10-8-15(9-11-16)17(20)7-6-14-19-12-4-2-3-5-13-19/h8-11,17-18,20H,2-7,12-14H2,1H3
InChI_3D	1S/C17H28N2O3S/c1-23(21,22)18-16-10-8-15(9-11-16)17(20)7-6-14-19-12-4-2-3-5-13-19/h8-11,17-18,20H,2-7,12-14H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:13,7,8,9,10,14,15,1,2,3,4,11,12,16,5,6,17,19,18,22,20,21,23/E:(2,3)(4,5)(8,9)(10,11)(12,13)(21,22)/CRV:23.6/rA:51cCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;;;s14;s14;s5s15;s11s12s16;s6;;;s17;s13s19d20d21;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s22;/rC:-1.6889,5.3526,0;-1.6685,7.0875,0;-2.694,5.3644,0;-2.6737,7.0993,0;-1.1812,6.2142,0;-3.1915,6.2378,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-5.9616,4.5381,0;.5452,4.1939,0;.5569,5.1938,0;.5335,3.1939,0;.5687,6.1937,0;.5218,2.194,0;-4.9414,6.2583,0;-6.3116,5.9083,0;-4.5914,4.8881,0;.5804,7.1937,0;-5.4515,5.3982,0;-1.4433,4.9171,0;-1.4129,7.5172,0;-2.9478,4.9336,0;-2.9173,7.5359,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-5.5315,4.283,0;-6.3916,4.7931,0;-6.2166,4.108,0;1.0452,4.188,0;.0453,4.1997,0;.057,5.1997,0;1.0569,5.1879,0;1.0335,3.1881,0;.0335,3.1998,0;1.0686,6.1879,0;-5.1863,6.6942,0;1.0163,7.4386,0;
Duplicates	CHEMBL109106_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p0.sdf