CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192610 (106165)

Formula C₁₅H₂₃NOS

MW 265.41

InChIKey FKNLLQDPWINUFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.7161

PSA 45.61

MR 80.105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86993

PM7_Total_Energy_ev -2812.50934

PM7_Electronic_Energy_ev -22345.13459

PM7_Dipole_Debye 3.36169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 268.42

PM7_COSMO_Volue_cubic_ang 323.46

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.1537594416598673

OPENEYE_Name 1-adamantyl(thiomorpholino)methanone

SMILES C(=O)(C12CC3CC(C1)CC(C3)C2)N4CCSCC4

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N1CCSCC1

InChI 1/C15H23NOS/c17-14(16-1-3-18-4-2-16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2

InChI_3D 1S/C15H23NOS/c17-14(16-1-3-18-4-2-16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2/t11-,12+,13-,15-

AuxInfo 1/0/N:8,9,10,11,2,3,4,5,6,7,12,13,14,1,15,16,17,18/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/rA:41nCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s2s3s5;s2s4s6;s3s4s7;s1s5s6s7;s1s8s9;d1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:.8675,-1.4975,0;-3.5406,-2.0398,0;-2.5489,-3.8448,0;-2.1282,-3.2703,0;-1.7733,-2.1995,0;-1.4301,-1.7336,0;-.4765,-3.4263,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.7319,-2.7908,0;-2.3279,-2.2904,0;-1.4032,-3.9848,0;-.648,-2.3725,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-3.984,-2.2709,0;-3.6095,-1.5446,0;-2.5608,-4.3447,0;-3.0475,-3.8819,0;-2.3464,-3.7201,0;-2.6243,-3.2078,0;-2.1461,-1.8662,0;-1.5599,-1.7474,0;-1.7388,-1.3403,0;-1.0731,-1.3836,0;.0028,-3.2841,0;-.2748,-3.8838,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.1714,-3.0293,0;-2.4153,-1.7981,0;-1.2987,-4.4738,0;

Duplicates ChEBI192610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192610.sdf

Formula	C₁₅H₂₃NOS
MW	265.41
InChIKey	FKNLLQDPWINUFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.7161
PSA	45.61
MR	80.105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86993
PM7_Total_Energy_ev	-2812.50934
PM7_Electronic_Energy_ev	-22345.13459
PM7_Dipole_Debye	3.36169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	268.42
PM7_COSMO_Volue_cubic_ang	323.46
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.1537594416598673
OPENEYE_Name	1-adamantyl(thiomorpholino)methanone
SMILES	C(=O)(C12CC3CC(C1)CC(C3)C2)N4CCSCC4
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N1CCSCC1
InChI	1/C15H23NOS/c17-14(16-1-3-18-4-2-16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2
InChI_3D	1S/C15H23NOS/c17-14(16-1-3-18-4-2-16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2/t11-,12+,13-,15-
AuxInfo	1/0/N:8,9,10,11,2,3,4,5,6,7,12,13,14,1,15,16,17,18/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/rA:41nCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s2s3s5;s2s4s6;s3s4s7;s1s5s6s7;s1s8s9;d1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:.8675,-1.4975,0;-3.5406,-2.0398,0;-2.5489,-3.8448,0;-2.1282,-3.2703,0;-1.7733,-2.1995,0;-1.4301,-1.7336,0;-.4765,-3.4263,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.7319,-2.7908,0;-2.3279,-2.2904,0;-1.4032,-3.9848,0;-.648,-2.3725,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-3.984,-2.2709,0;-3.6095,-1.5446,0;-2.5608,-4.3447,0;-3.0475,-3.8819,0;-2.3464,-3.7201,0;-2.6243,-3.2078,0;-2.1461,-1.8662,0;-1.5599,-1.7474,0;-1.7388,-1.3403,0;-1.0731,-1.3836,0;.0028,-3.2841,0;-.2748,-3.8838,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.1714,-3.0293,0;-2.4153,-1.7981,0;-1.2987,-4.4738,0;
Duplicates	ChEBI192610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192610.sdf