CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109106_s0_p7 (9757)

Formula C₁₇H₂₉N₂O₃S

MW 341.49

InChIKey KMKDWAVOPQHGSU-FQMDWQIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.0536

PSA 79.22

MR 99.7622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.72494

PM7_Total_Energy_ev -3909.14424

PM7_Electronic_Energy_ev -33543.72239

PM7_Dipole_Debye 8.33104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.106

PM7_LUMO_Energy_ev -3.052

PM7_COSMO_Area_square_ang 333.74

PM7_COSMO_Volue_cubic_ang 434.18

PM7_Electron_Affinity_ev 3.052

PM7_Ionization_Energy_ev 12.106

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -7.579

PM7_Electronigativity_ev 7.579

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 6.344294345040866

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

SMILES c1cc(ccc1C(CCC[NH+]2CCCCCC2)O)NS(=O)(=O)C

Canonical_SMILES O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCC[NH+]1CCCCCC1

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/p+1/fC17H29N2O3S/h19H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:23.6/rA:52cCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.6284,7.6584,0;-3.9981,6.5934,0;-3.2455,8.4519,0;-4.6151,7.3869,0;-3.0079,6.7332,0;-4.2419,8.3202,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.1023,10.9623,0;-1.1663,4.3649,0;-1.7801,5.1543,0;-.5524,3.5755,0;-2.394,5.9437,0;.5218,2.194,0;-4.8558,9.1096,0;-5.4054,10.4127,0;-3.5527,9.6592,0;-1.6046,6.5576,0;-4.4791,10.036,0;-2.133,7.7262,0;-4.1858,6.13,0;-3.0557,8.9146,0;-5.1102,7.317,0;.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;-3.6392,10.7739,0;-4.5655,11.1507,0;-3.914,11.4254,0;-.7716,4.6718,0;-1.561,4.058,0;-2.1749,4.8474,0;-1.3854,5.4613,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.7887,5.6368,0;-5.3511,9.0412,0;-1.1414,6.3692,0;.8379,2.5814,0;

Duplicates CHEMBL109106_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p7.sdf

Formula	C₁₇H₂₉N₂O₃S
MW	341.49
InChIKey	KMKDWAVOPQHGSU-FQMDWQIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.0536
PSA	79.22
MR	99.7622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.72494
PM7_Total_Energy_ev	-3909.14424
PM7_Electronic_Energy_ev	-33543.72239
PM7_Dipole_Debye	8.33104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.106
PM7_LUMO_Energy_ev	-3.052
PM7_COSMO_Area_square_ang	333.74
PM7_COSMO_Volue_cubic_ang	434.18
PM7_Electron_Affinity_ev	3.052
PM7_Ionization_Energy_ev	12.106
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-7.579
PM7_Electronigativity_ev	7.579
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	6.344294345040866
OPENEYE_Name	~{N}-[4-[(1~{S})-4-(azepan-1-ium-1-yl)-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCC[NH+]2CCCCCC2)O)NS(=O)(=O)C
Canonical_SMILES	O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCC[NH+]1CCCCCC1
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/p+1/fC17H29N2O3S/h19H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:23.6/rA:52cCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.6284,7.6584,0;-3.9981,6.5934,0;-3.2455,8.4519,0;-4.6151,7.3869,0;-3.0079,6.7332,0;-4.2419,8.3202,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.1023,10.9623,0;-1.1663,4.3649,0;-1.7801,5.1543,0;-.5524,3.5755,0;-2.394,5.9437,0;.5218,2.194,0;-4.8558,9.1096,0;-5.4054,10.4127,0;-3.5527,9.6592,0;-1.6046,6.5576,0;-4.4791,10.036,0;-2.133,7.7262,0;-4.1858,6.13,0;-3.0557,8.9146,0;-5.1102,7.317,0;.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;-3.6392,10.7739,0;-4.5655,11.1507,0;-3.914,11.4254,0;-.7716,4.6718,0;-1.561,4.058,0;-2.1749,4.8474,0;-1.3854,5.4613,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.7887,5.6368,0;-5.3511,9.0412,0;-1.1414,6.3692,0;.8379,2.5814,0;
Duplicates	CHEMBL109106_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109106_s0_p7.sdf