CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192629_p0 (106189)

Formula C₁₆H₁₆N₂OS

MW 284.38

InChIKey PXFNZPCQUHNHLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.8167

PSA 57.51

MR 85.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.8521

PM7_Total_Energy_ev -3023.84123

PM7_Electronic_Energy_ev -21234.30402

PM7_Dipole_Debye 1.01989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 306.25

PM7_COSMO_Volue_cubic_ang 336.75

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.7220979733745394

OPENEYE_Name 2-[(1~{R},3~{S})-1-(2-thienylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)C3CCN(C3)Cc4cccs4

Canonical_SMILES c1csc(c1)CN1CC[C@@H](C1)c1nc2c(o1)cccc2

InChI 1/C16H16N2OS/c1-2-6-15-14(5-1)17-16(19-15)12-7-8-18(10-12)11-13-4-3-9-20-13/h1-6,9,12H,7-8,10-11H2

InChI_3D 1S/C16H16N2OS/c1-2-6-15-14(5-1)17-16(19-15)12-7-8-18(10-12)11-13-4-3-9-20-13/h1-6,9,12H,7-8,10-11H2/t12-/m0/s1

AuxInfo 1/0/N:1,2,3,6,4,5,12,13,7,14,16,15,10,8,9,11,17,18,19,20/rA:36cCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;;s12;;s11s12s14;s10;s8d11;s13s14s16;s9s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:;0,1.0058,0;7.0865,-4.2579,0;.868,-.4978,0;.868,1.5138,0;7.1866,-3.2614,0;6.1088,-4.4677,0;1.736,-.0012,0;1.736,1.0058,0;6.2707,-2.856,0;3.2858,.5023,0;6.0151,.7123,0;6.5142,-.1542,0;4.9304,-.4936,0;5.0358,.5024,0;6.0597,-1.8785,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;5.6016,-3.6054,0;-.4327,-.2506,0;-.4337,1.2545,0;7.4591,-4.5912,0;.8677,-.9978,0;.868,2.0138,0;7.6187,-3.0099,0;5.9077,-4.9255,0;5.8602,1.1877,0;6.4719,.9156,0;6.9184,.1401,0;6.8499,-.5247,0;4.7761,-.9692,0;4.4413,-.3896,0;4.9831,.9996,0;5.5709,-1.984,0;6.5484,-1.773,0;

Duplicates ChEBI192629_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p0.sdf

Formula	C₁₆H₁₆N₂OS
MW	284.38
InChIKey	PXFNZPCQUHNHLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.8167
PSA	57.51
MR	85.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.8521
PM7_Total_Energy_ev	-3023.84123
PM7_Electronic_Energy_ev	-21234.30402
PM7_Dipole_Debye	1.01989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	306.25
PM7_COSMO_Volue_cubic_ang	336.75
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.7220979733745394
OPENEYE_Name	2-[(1~{R},3~{S})-1-(2-thienylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)C3CCN(C3)Cc4cccs4
Canonical_SMILES	c1csc(c1)CN1CC[C@@H](C1)c1nc2c(o1)cccc2
InChI	1/C16H16N2OS/c1-2-6-15-14(5-1)17-16(19-15)12-7-8-18(10-12)11-13-4-3-9-20-13/h1-6,9,12H,7-8,10-11H2
InChI_3D	1S/C16H16N2OS/c1-2-6-15-14(5-1)17-16(19-15)12-7-8-18(10-12)11-13-4-3-9-20-13/h1-6,9,12H,7-8,10-11H2/t12-/m0/s1
AuxInfo	1/0/N:1,2,3,6,4,5,12,13,7,14,16,15,10,8,9,11,17,18,19,20/rA:36cCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;;s12;;s11s12s14;s10;s8d11;s13s14s16;s9s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:;0,1.0058,0;7.0865,-4.2579,0;.868,-.4978,0;.868,1.5138,0;7.1866,-3.2614,0;6.1088,-4.4677,0;1.736,-.0012,0;1.736,1.0058,0;6.2707,-2.856,0;3.2858,.5023,0;6.0151,.7123,0;6.5142,-.1542,0;4.9304,-.4936,0;5.0358,.5024,0;6.0597,-1.8785,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;5.6016,-3.6054,0;-.4327,-.2506,0;-.4337,1.2545,0;7.4591,-4.5912,0;.8677,-.9978,0;.868,2.0138,0;7.6187,-3.0099,0;5.9077,-4.9255,0;5.8602,1.1877,0;6.4719,.9156,0;6.9184,.1401,0;6.8499,-.5247,0;4.7761,-.9692,0;4.4413,-.3896,0;4.9831,.9996,0;5.5709,-1.984,0;6.5484,-1.773,0;
Duplicates	ChEBI192629_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p0.sdf