CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38130 (12258)

Formula C₁₃H₁₄N₂OS

MW 246.33

InChIKey OBOJQFIBBALTIN-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.6876

PSA 70.19

MR 73.0004

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.92506

PM7_Total_Energy_ev -2629.32411

PM7_Electronic_Energy_ev -17612.07496

PM7_Dipole_Debye 5.70817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 256.68

PM7_COSMO_Volue_cubic_ang 306.4

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.5504580465523716

OPENEYE_Name ~{S}-(1~{H}-indol-3-ylmethyl) ~{N}-allylcarbamothioate

SMILES c1ccc2c(c1)c(c[nH]2)CSC(=O)NCC=C

Canonical_SMILES C=CCNC(=O)SCc1c[nH]c2c1cccc2

InChI 1/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)/f/h14H

InChI_3D 1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)

AuxInfo 1/1/N:9,10,1,2,3,4,13,5,12,7,6,8,11,15,14,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;d9;;s7;s10;s5s8;s11s13;d11;s11s12;s1;s2;s3;s4;s5;s9;s9;s10;s12;s12;s13;s13;s14;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5695,-5.811,0;3.2605,-4.8599,0;4.2899,-2.4226,0;3.0028,-1.2636,0;3.9297,-4.1168,0;2.6938,1.3169,0;4.5988,-3.3737,0;4.959,-1.6795,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.2349,-6.1825,0;4.0586,-5.915,0;2.7714,-4.7559,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.3012,-4.4514,0;3.5581,-3.7822,0;2.8483,1.7924,0;5.0879,-3.4777,0;

Duplicates ChEBI38130

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38130.sdf

Formula	C₁₃H₁₄N₂OS
MW	246.33
InChIKey	OBOJQFIBBALTIN-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.6876
PSA	70.19
MR	73.0004
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.92506
PM7_Total_Energy_ev	-2629.32411
PM7_Electronic_Energy_ev	-17612.07496
PM7_Dipole_Debye	5.70817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	256.68
PM7_COSMO_Volue_cubic_ang	306.4
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.5504580465523716
OPENEYE_Name	~{S}-(1~{H}-indol-3-ylmethyl) ~{N}-allylcarbamothioate
SMILES	c1ccc2c(c1)c(c[nH]2)CSC(=O)NCC=C
Canonical_SMILES	C=CCNC(=O)SCc1c[nH]c2c1cccc2
InChI	1/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)/f/h14H
InChI_3D	1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)
AuxInfo	1/1/N:9,10,1,2,3,4,13,5,12,7,6,8,11,15,14,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;d9;;s7;s10;s5s8;s11s13;d11;s11s12;s1;s2;s3;s4;s5;s9;s9;s10;s12;s12;s13;s13;s14;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5695,-5.811,0;3.2605,-4.8599,0;4.2899,-2.4226,0;3.0028,-1.2636,0;3.9297,-4.1168,0;2.6938,1.3169,0;4.5988,-3.3737,0;4.959,-1.6795,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.2349,-6.1825,0;4.0586,-5.915,0;2.7714,-4.7559,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.3012,-4.4514,0;3.5581,-3.7822,0;2.8483,1.7924,0;5.0879,-3.4777,0;
Duplicates	ChEBI38130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38130.sdf