CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106868_s0_p7 (7287)

Formula C₁₈H₃₁N₂O₃S

MW 355.51

InChIKey UGDCIRFXDOXNFT-SGYMHVGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 56

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 3.11

logP 4.4437

PSA 79.22

MR 104.569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.99552

PM7_Total_Energy_ev -4058.76285

PM7_Electronic_Energy_ev -35628.74442

PM7_Dipole_Debye 13.02712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.986

PM7_LUMO_Energy_ev -3.401

PM7_COSMO_Area_square_ang 343.44

PM7_COSMO_Volue_cubic_ang 456.53

PM7_Electron_Affinity_ev 3.401

PM7_Ionization_Energy_ev 11.986

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -7.6935

PM7_Electronigativity_ev 7.6935

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 6.894576849155504

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

SMILES c1cc(ccc1C(CCC[NH+]2CCCCCCC2)O)NS(=O)(=O)C

Canonical_SMILES O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCC[NH+]1CCCCCCC1

InChI 1/C18H30N2O3S/c1-24(22,23)19-17-11-9-16(10-12-17)18(21)8-7-15-20-13-5-3-2-4-6-14-20/h9-12,18-19,21H,2-8,13-15H2,1H3/p+1/fC18H31N2O3S/h20H/q+1

InChI_3D 1S/C18H30N2O3S/c1-24(22,23)19-17-11-9-16(10-12-17)18(21)8-7-15-20-13-5-3-2-4-6-14-20/h9-12,18-19,21H,2-8,13-15H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:14,7,8,9,10,11,15,16,1,2,3,4,12,13,17,5,6,18,20,19,23,21,22,24/E:(3,4)(5,6)(9,10)(11,12)(13,14)(22,23)/F:m/E:m/CRV:24.6/rA:55cCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11;;;s15;s15;s5s16;s12s13s17;s6;;;s18;s14s20d21d22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s23;s19;/rC:-1.4401,8.2362,0;.2358,8.6853,0;-1.7003,9.2071,0;-.0244,9.6562,0;-.4734,7.9802,0;-.9938,9.9221,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;-3.3787,12.13,0;.3032,5.0825,0;.0444,6.0484,0;.5621,4.1165,0;-.2145,7.0143,0;1.0151,2.4262,0;-1.4468,11.6124,0;-2.154,12.8371,0;-2.6715,10.9053,0;.7514,7.2732,0;-2.4127,11.8712,0;-1.7931,7.8821,0;.7186,8.5552,0;-2.1836,9.3351,0;.3301,10.0088,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;-3.5081,11.647,0;-3.2493,12.6129,0;-3.8616,12.2594,0;.7862,5.2119,0;-.1797,4.953,0;-.4386,5.9189,0;.5273,6.1778,0;1.045,4.246,0;.0791,3.9871,0;-.6975,6.8849,0;-1.0933,11.966,0;1.105,6.9196,0;1.4481,2.6762,0;

Duplicates CHEMBL106868_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p7.sdf

Formula	C₁₈H₃₁N₂O₃S
MW	355.51
InChIKey	UGDCIRFXDOXNFT-SGYMHVGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	56
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	3.11
logP	4.4437
PSA	79.22
MR	104.569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.99552
PM7_Total_Energy_ev	-4058.76285
PM7_Electronic_Energy_ev	-35628.74442
PM7_Dipole_Debye	13.02712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.986
PM7_LUMO_Energy_ev	-3.401
PM7_COSMO_Area_square_ang	343.44
PM7_COSMO_Volue_cubic_ang	456.53
PM7_Electron_Affinity_ev	3.401
PM7_Ionization_Energy_ev	11.986
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-7.6935
PM7_Electronigativity_ev	7.6935
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	6.894576849155504
OPENEYE_Name	~{N}-[4-[(1~{S})-4-(azocan-1-ium-1-yl)-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCC[NH+]2CCCCCCC2)O)NS(=O)(=O)C
Canonical_SMILES	O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCC[NH+]1CCCCCCC1
InChI	1/C18H30N2O3S/c1-24(22,23)19-17-11-9-16(10-12-17)18(21)8-7-15-20-13-5-3-2-4-6-14-20/h9-12,18-19,21H,2-8,13-15H2,1H3/p+1/fC18H31N2O3S/h20H/q+1
InChI_3D	1S/C18H30N2O3S/c1-24(22,23)19-17-11-9-16(10-12-17)18(21)8-7-15-20-13-5-3-2-4-6-14-20/h9-12,18-19,21H,2-8,13-15H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:14,7,8,9,10,11,15,16,1,2,3,4,12,13,17,5,6,18,20,19,23,21,22,24/E:(3,4)(5,6)(9,10)(11,12)(13,14)(22,23)/F:m/E:m/CRV:24.6/rA:55cCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11;;;s15;s15;s5s16;s12s13s17;s6;;;s18;s14s20d21d22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s23;s19;/rC:-1.4401,8.2362,0;.2358,8.6853,0;-1.7003,9.2071,0;-.0244,9.6562,0;-.4734,7.9802,0;-.9938,9.9221,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;-3.3787,12.13,0;.3032,5.0825,0;.0444,6.0484,0;.5621,4.1165,0;-.2145,7.0143,0;1.0151,2.4262,0;-1.4468,11.6124,0;-2.154,12.8371,0;-2.6715,10.9053,0;.7514,7.2732,0;-2.4127,11.8712,0;-1.7931,7.8821,0;.7186,8.5552,0;-2.1836,9.3351,0;.3301,10.0088,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;-3.5081,11.647,0;-3.2493,12.6129,0;-3.8616,12.2594,0;.7862,5.2119,0;-.1797,4.953,0;-.4386,5.9189,0;.5273,6.1778,0;1.045,4.246,0;.0791,3.9871,0;-.6975,6.8849,0;-1.0933,11.966,0;1.105,6.9196,0;1.4481,2.6762,0;
Duplicates	CHEMBL106868_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p7.sdf