CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190700 (104617)

Formula C₁₁H₂₄N₃O₂S

MW 262.39

InChIKey FMHTVEOMIPKKJG-UZLWNHHWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.4574

PSA 125.13

MR 72.4562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.2975

PM7_Total_Energy_ev -2996.18503

PM7_Electronic_Energy_ev -21009.20767

PM7_Dipole_Debye 10.12472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 310.21

PM7_COSMO_Volue_cubic_ang 345.07

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -7.262

PM7_Electronigativity_ev 7.262

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 7.4697796033994335

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]ammonium

SMILES C(=O)(C(CCSC)NC(=O)C(CC(C)C)[NH3+])N

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)[NH3+]

InChI 1/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/p+1/fC11H24N3O2S/h12,14H,13H2/q+1

InChI_3D 1S/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:3,4,5,6,8,7,11,10,9,1,2,14,12,13,15,16,17/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s6;s2s7;s3s4s7;s1;s2s9;s10;d1;d2;s5s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s14;s14;/rC:;-.5,-2.5981,0;.2321,-5.3301,0;1.5981,-4.9641,0;2.9641,-2.866,0;.366,-1.366,0;-.134,-3.9641,0;1.2321,-1.866,0;-.5,-.866,0;-1,-3.4641,0;.7321,-4.4641,0;-.5,.866,0;-1,-1.7321,0;-1.866,-2.9641,0;1,0,0;.5,-2.5981,0;2.0981,-2.366,0;-.201,-5.0801,0;.6651,-5.5801,0;-.0179,-5.7631,0;1.3481,-5.3971,0;1.8481,-4.5311,0;2.0311,-5.2141,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;-.384,-4.3971,0;.116,-3.5311,0;1.4821,-1.433,0;.9821,-2.299,0;-.933,-.616,0;-1.25,-3.8971,0;.9821,-4.0311,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-2.299,-2.7141,0;

Duplicates ChEBI190700;ChEBI191171_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190700.sdf

Formula	C₁₁H₂₄N₃O₂S
MW	262.39
InChIKey	FMHTVEOMIPKKJG-UZLWNHHWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.4574
PSA	125.13
MR	72.4562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.2975
PM7_Total_Energy_ev	-2996.18503
PM7_Electronic_Energy_ev	-21009.20767
PM7_Dipole_Debye	10.12472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	310.21
PM7_COSMO_Volue_cubic_ang	345.07
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-7.262
PM7_Electronigativity_ev	7.262
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	7.4697796033994335
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]ammonium
SMILES	C(=O)(C(CCSC)NC(=O)C(CC(C)C)[NH3+])N
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)[NH3+]
InChI	1/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/p+1/fC11H24N3O2S/h12,14H,13H2/q+1
InChI_3D	1S/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:3,4,5,6,8,7,11,10,9,1,2,14,12,13,15,16,17/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s6;s2s7;s3s4s7;s1;s2s9;s10;d1;d2;s5s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s14;s14;/rC:;-.5,-2.5981,0;.2321,-5.3301,0;1.5981,-4.9641,0;2.9641,-2.866,0;.366,-1.366,0;-.134,-3.9641,0;1.2321,-1.866,0;-.5,-.866,0;-1,-3.4641,0;.7321,-4.4641,0;-.5,.866,0;-1,-1.7321,0;-1.866,-2.9641,0;1,0,0;.5,-2.5981,0;2.0981,-2.366,0;-.201,-5.0801,0;.6651,-5.5801,0;-.0179,-5.7631,0;1.3481,-5.3971,0;1.8481,-4.5311,0;2.0311,-5.2141,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;-.384,-4.3971,0;.116,-3.5311,0;1.4821,-1.433,0;.9821,-2.299,0;-.933,-.616,0;-1.25,-3.8971,0;.9821,-4.0311,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-2.299,-2.7141,0;
Duplicates	ChEBI190700;ChEBI191171_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190700.sdf