CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192629_p7 (106190)

Formula C₁₆H₁₇N₂OS

MW 285.38

InChIKey PXFNZPCQUHNHLH-PNSCRAJMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.0309

PSA 58.71

MR 86.2267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.98877

PM7_Total_Energy_ev -3031.31425

PM7_Electronic_Energy_ev -22036.918

PM7_Dipole_Debye 7.09067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.191

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 302.94

PM7_COSMO_Volue_cubic_ang 338.16

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 12.191

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -8.1095

PM7_Electronigativity_ev 8.1095

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 8.056350637020703

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

SMILES c1ccc2c(c1)nc(o2)C3CC[NH+](C3)Cc4cccs4

Canonical_SMILES c1csc(c1)C[N@@H+]1CC[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/p+1/fC16H17N2OS/h18H/q+1

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/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,12,13,7,14,16,15,10,8,9,11,17,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHH/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;s18;/rC:;0,1.0058,0;9.6242,-3.0038,0;.868,-.4978,0;.868,1.5138,0;9.0313,-2.1967,0;9.0385,-3.8143,0;1.736,-.0012,0;1.736,1.0058,0;8.0796,-2.5089,0;3.2858,.5023,0;6.0151,.7123,0;6.5142,-.1542,0;4.9304,-.4936,0;5.0358,.5024,0;7.2683,-1.9242,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;8.0845,-3.5135,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1242,-3.0019,0;.8677,-.9978,0;.868,2.0138,0;9.1839,-1.7206,0;9.1957,-4.289,0;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;6.976,-2.3299,0;7.5607,-1.5186,0;5.5997,-1.3347,0;

Duplicates ChEBI192629_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p7.sdf

Formula	C₁₆H₁₇N₂OS
MW	285.38
InChIKey	PXFNZPCQUHNHLH-PNSCRAJMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.0309
PSA	58.71
MR	86.2267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.98877
PM7_Total_Energy_ev	-3031.31425
PM7_Electronic_Energy_ev	-22036.918
PM7_Dipole_Debye	7.09067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.191
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	302.94
PM7_COSMO_Volue_cubic_ang	338.16
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	12.191
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-8.1095
PM7_Electronigativity_ev	8.1095
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	8.056350637020703
OPENEYE_Name	2-[(1~{R},3~{S})-1-(2-thienylmethyl)pyrrolidin-1-ium-3-yl]-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)C3CC[NH+](C3)Cc4cccs4
Canonical_SMILES	c1csc(c1)C[N@@H+]1CC[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/p+1/fC16H17N2OS/h18H/q+1
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/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,12,13,7,14,16,15,10,8,9,11,17,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHH/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;s18;/rC:;0,1.0058,0;9.6242,-3.0038,0;.868,-.4978,0;.868,1.5138,0;9.0313,-2.1967,0;9.0385,-3.8143,0;1.736,-.0012,0;1.736,1.0058,0;8.0796,-2.5089,0;3.2858,.5023,0;6.0151,.7123,0;6.5142,-.1542,0;4.9304,-.4936,0;5.0358,.5024,0;7.2683,-1.9242,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;8.0845,-3.5135,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1242,-3.0019,0;.8677,-.9978,0;.868,2.0138,0;9.1839,-1.7206,0;9.1957,-4.289,0;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;6.976,-2.3299,0;7.5607,-1.5186,0;5.5997,-1.3347,0;
Duplicates	ChEBI192629_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192629_p7.sdf