CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192566_s0 (106120)

Formula C₁₇H₂₁NO₃S

MW 319.42

InChIKey WOZMFPSJTHTPBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.3419

PSA 76.02

MR 90.7495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.8605

PM7_Total_Energy_ev -3619.36622

PM7_Electronic_Energy_ev -24972.78579

PM7_Dipole_Debye 5.02501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.683

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 360.2

PM7_COSMO_Volue_cubic_ang 387.86

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 7.683

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.0575

PM7_Electronigativity_ev 4.0575

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 2.270487691352917

OPENEYE_Name (2~{S})-1-(4-methoxyanilino)-3-(4-methoxyphenyl)sulfanyl-propan-2-ol

SMILES c1cc(ccc1NCC(CSc2ccc(cc2)OC)O)OC

Canonical_SMILES COc1ccc(cc1)NC[C@@H](CSc1ccc(cc1)OC)O

InChI 1/C17H21NO3S/c1-20-15-5-3-13(4-6-15)18-11-14(19)12-22-17-9-7-16(21-2)8-10-17/h3-10,14,18-19H,11-12H2,1-2H3

InChI_3D 1S/C17H21NO3S/c1-20-15-5-3-13(4-6-15)18-11-14(19)12-22-17-9-7-16(21-2)8-10-17/h3-10,14,18-19H,11-12H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,15,16,9,17,10,11,12,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:43cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;;s15s16;s9s15;s17;s10s13;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2066,-.9923,0;6.0741,-2.4948,0;4.3361,-1.4949,0;5.2036,-2.9974,0;;0,2.0104,0;6.0712,-1.4948,0;4.3301,-2.5,0;-.866,3.5104,0;7.8032,-1.4948,0;.866,-1.5,0;2.5981,-2.5,0;1.7321,-2,0;0,-1,0;2.2321,-1.134,0;0,3.0104,0;6.9372,-.9948,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2073,-.4923,0;6.5075,-2.7442,0;3.9038,-1.2436,0;5.205,-3.4974,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;7.5532,-1.9278,0;8.0532,-1.0618,0;8.2362,-1.7448,0;.616,-1.933,0;1.116,-1.067,0;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;-.433,-1.25,0;1.9821,-.701,0;

Duplicates ChEBI192566_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192566_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192566_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192566_s0.sdf

Formula	C₁₇H₂₁NO₃S
MW	319.42
InChIKey	WOZMFPSJTHTPBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.3419
PSA	76.02
MR	90.7495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.8605
PM7_Total_Energy_ev	-3619.36622
PM7_Electronic_Energy_ev	-24972.78579
PM7_Dipole_Debye	5.02501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.683
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	360.2
PM7_COSMO_Volue_cubic_ang	387.86
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	7.683
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.0575
PM7_Electronigativity_ev	4.0575
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	2.270487691352917
OPENEYE_Name	(2~{S})-1-(4-methoxyanilino)-3-(4-methoxyphenyl)sulfanyl-propan-2-ol
SMILES	c1cc(ccc1NCC(CSc2ccc(cc2)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)NC[C@@H](CSc1ccc(cc1)OC)O
InChI	1/C17H21NO3S/c1-20-15-5-3-13(4-6-15)18-11-14(19)12-22-17-9-7-16(21-2)8-10-17/h3-10,14,18-19H,11-12H2,1-2H3
InChI_3D	1S/C17H21NO3S/c1-20-15-5-3-13(4-6-15)18-11-14(19)12-22-17-9-7-16(21-2)8-10-17/h3-10,14,18-19H,11-12H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,15,16,9,17,10,11,12,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:43cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;;s15s16;s9s15;s17;s10s13;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2066,-.9923,0;6.0741,-2.4948,0;4.3361,-1.4949,0;5.2036,-2.9974,0;;0,2.0104,0;6.0712,-1.4948,0;4.3301,-2.5,0;-.866,3.5104,0;7.8032,-1.4948,0;.866,-1.5,0;2.5981,-2.5,0;1.7321,-2,0;0,-1,0;2.2321,-1.134,0;0,3.0104,0;6.9372,-.9948,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2073,-.4923,0;6.5075,-2.7442,0;3.9038,-1.2436,0;5.205,-3.4974,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;7.5532,-1.9278,0;8.0532,-1.0618,0;8.2362,-1.7448,0;.616,-1.933,0;1.116,-1.067,0;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;-.433,-1.25,0;1.9821,-.701,0;
Duplicates	ChEBI192566_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192566_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192566_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192566_s0.sdf