CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106868_s0_p0 (7286)

Formula C₁₈H₃₀N₂O₃S

MW 354.51

InChIKey UGDCIRFXDOXNFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

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 3.11

logP 4.2295

PSA 78.02

MR 103.606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.18313

PM7_Total_Energy_ev -4051.01816

PM7_Electronic_Energy_ev -34413.39356

PM7_Dipole_Debye 6.70057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 353.64

PM7_COSMO_Volue_cubic_ang 458.45

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.281339496953041

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

SMILES c1cc(ccc1C(CCCN2CCCCCCC2)O)NS(=O)(=O)C

Canonical_SMILES O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCCN1CCCCCCC1

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

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/t18-/m0/s1

AuxInfo 1/0/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)/CRV:24.6/rA:54cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.92,7.1735,0;2.3171,7.8373,0;4.3046,8.1022,0;2.7017,8.766,0;2.9282,7.0457,0;3.6974,8.9032,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;6.3499,10.7812,0;1.7803,4.274,0;2.163,5.1979,0;1.3977,3.3501,0;2.5456,6.1218,0;1.0151,2.4262,0;4.367,10.52,0;5.2278,11.642,0;5.489,9.6591,0;3.4695,5.7392,0;5.3584,10.6506,0;4.2239,6.7764,0;1.8214,7.7713,0;4.8006,8.166,0;2.3961,9.1618,0;.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;6.4152,10.2855,0;6.2846,11.2769,0;6.8456,10.8465,0;2.2423,4.0827,0;1.3184,4.4653,0;1.701,5.3892,0;2.6249,5.0066,0;1.8597,3.1588,0;.9358,3.5414,0;2.0836,6.3131,0;4.0626,10.9166,0;3.5348,5.2435,0;

Duplicates CHEMBL106868_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p0.sdf

Formula	C₁₈H₃₀N₂O₃S
MW	354.51
InChIKey	UGDCIRFXDOXNFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
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	3.11
logP	4.2295
PSA	78.02
MR	103.606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.18313
PM7_Total_Energy_ev	-4051.01816
PM7_Electronic_Energy_ev	-34413.39356
PM7_Dipole_Debye	6.70057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	353.64
PM7_COSMO_Volue_cubic_ang	458.45
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.281339496953041
OPENEYE_Name	~{N}-[4-[(1~{S})-4-(azocan-1-yl)-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN2CCCCCCC2)O)NS(=O)(=O)C
Canonical_SMILES	O[C@H](c1ccc(cc1)NS(=O)(=O)C)CCCN1CCCCCCC1
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
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/t18-/m0/s1
AuxInfo	1/0/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)/CRV:24.6/rA:54cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.92,7.1735,0;2.3171,7.8373,0;4.3046,8.1022,0;2.7017,8.766,0;2.9282,7.0457,0;3.6974,8.9032,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;6.3499,10.7812,0;1.7803,4.274,0;2.163,5.1979,0;1.3977,3.3501,0;2.5456,6.1218,0;1.0151,2.4262,0;4.367,10.52,0;5.2278,11.642,0;5.489,9.6591,0;3.4695,5.7392,0;5.3584,10.6506,0;4.2239,6.7764,0;1.8214,7.7713,0;4.8006,8.166,0;2.3961,9.1618,0;.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;6.4152,10.2855,0;6.2846,11.2769,0;6.8456,10.8465,0;2.2423,4.0827,0;1.3184,4.4653,0;1.701,5.3892,0;2.6249,5.0066,0;1.8597,3.1588,0;.9358,3.5414,0;2.0836,6.3131,0;4.0626,10.9166,0;3.5348,5.2435,0;
Duplicates	CHEMBL106868_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106868_s0_p0.sdf