CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177800_p0 (94048)

Formula C₁₉H₃₄N₂O₃S

MW 370.55

InChIKey UAARDOOBGJGDJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 4

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 3.98

logP 4.9277

PSA 78.02

MR 106.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.7762

PM7_Total_Energy_ev -4228.45948

PM7_Electronic_Energy_ev -36727.50712

PM7_Dipole_Debye 5.81075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 391.97

PM7_COSMO_Volue_cubic_ang 497.31

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.4687031792599687

OPENEYE_Name ~{N}-[4-[(1~{R})-4-(dibutylamino)-1-hydroxy-butyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1C(CCCN(CCCC)CCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCCN(CCCC)CCC[C@H](c1ccc(cc1)NS(=O)(=O)C)O

InChI 1/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3

InChI_3D 1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/t19-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,1,2,3,4,16,17,18,5,6,19,20,21,24,22,23,25/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:25.6/rA:59cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;;s14;s12;s13;s14;s5s15;s6;s16s17s18;;;s19;s9s20d22d23;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-7,0;3.4641,-7,0;-1.7321,4.7604,0;-2.5981,-6.5,0;2.5981,-6.5,0;-1.732,-6,0;1.7321,-6,0;0,-3,0;0,-2,0;-.866,-5.5,0;.866,-5.5,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;-1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,-6.567,0;-3.2141,-7.433,0;-3.8971,-7.25,0;3.7141,-6.567,0;3.2141,-7.433,0;3.8971,-7.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-2.3481,-6.933,0;-2.8481,-6.067,0;2.3481,-6.933,0;2.8481,-6.067,0;-1.482,-6.433,0;-1.982,-5.567,0;1.9821,-5.567,0;1.4821,-6.433,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;-.616,-5.933,0;-1.116,-5.067,0;1.116,-5.067,0;.616,-5.933,0;-.5,-4,0;.5,-4,0;.5,-1,0;.433,4.0104,0;-1.25,-1.433,0;

Duplicates ChEBI177800_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p0.sdf

Formula	C₁₉H₃₄N₂O₃S
MW	370.55
InChIKey	UAARDOOBGJGDJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	4
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	3.98
logP	4.9277
PSA	78.02
MR	106.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.7762
PM7_Total_Energy_ev	-4228.45948
PM7_Electronic_Energy_ev	-36727.50712
PM7_Dipole_Debye	5.81075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	391.97
PM7_COSMO_Volue_cubic_ang	497.31
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.4687031792599687
OPENEYE_Name	~{N}-[4-[(1~{R})-4-(dibutylamino)-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN(CCCC)CCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCN(CCCC)CCC[C@H](c1ccc(cc1)NS(=O)(=O)C)O
InChI	1/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
InChI_3D	1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/t19-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,1,2,3,4,16,17,18,5,6,19,20,21,24,22,23,25/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:25.6/rA:59cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;;s14;s12;s13;s14;s5s15;s6;s16s17s18;;;s19;s9s20d22d23;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-7,0;3.4641,-7,0;-1.7321,4.7604,0;-2.5981,-6.5,0;2.5981,-6.5,0;-1.732,-6,0;1.7321,-6,0;0,-3,0;0,-2,0;-.866,-5.5,0;.866,-5.5,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;-1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,-6.567,0;-3.2141,-7.433,0;-3.8971,-7.25,0;3.7141,-6.567,0;3.2141,-7.433,0;3.8971,-7.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-2.3481,-6.933,0;-2.8481,-6.067,0;2.3481,-6.933,0;2.8481,-6.067,0;-1.482,-6.433,0;-1.982,-5.567,0;1.9821,-5.567,0;1.4821,-6.433,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;-.616,-5.933,0;-1.116,-5.067,0;1.116,-5.067,0;.616,-5.933,0;-.5,-4,0;.5,-4,0;.5,-1,0;.433,4.0104,0;-1.25,-1.433,0;
Duplicates	ChEBI177800_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p0.sdf