CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195032_p0_t0 (108229)

Formula C₁₁H₁₇N₃S

MW 223.34

InChIKey WEOWLTWQARWBQZ-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.2832

PSA 89.21

MR 68.6351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.5035

PM7_Total_Energy_ev -2315.31973

PM7_Electronic_Energy_ev -15573.01506

PM7_Dipole_Debye 1.51691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 252.57

PM7_COSMO_Volue_cubic_ang 294.75

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.1854101991980337

OPENEYE_Name 1-amino-3-(2,6-diethylphenyl)isothiourea

SMILES c1cc(c(c(c1)CC)N=C(NN)S)CC

Canonical_SMILES CCc1cccc(c1/N=C(/NN)S)CC

InChI 1/C11H17N3S/c1-3-8-6-5-7-9(4-2)10(8)13-11(15)14-12/h5-7H,3-4,12H2,1-2H3,(H2,13,14,15)/f/h14-15H

InChI_3D 1S/C11H17N3S/c1-3-8-6-5-7-9(4-2)10(8)13-11(15)14-12/h5-7H,3-4,12H2,1-2H3,(H2,13,14,15)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,5,6,7,13,12,14,15/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4s8;s5s9;s6w7;;s7s13;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.8831,1.5057,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.7604,0;0,5.7604,0;-.866,5.2604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8194,2.6219,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,5.5104,0;0,6.2604,0;-1.299,5.5104,0;-2.1651,4.0104,0;

Duplicates ChEBI195032_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p0_t0.sdf

Formula	C₁₁H₁₇N₃S
MW	223.34
InChIKey	WEOWLTWQARWBQZ-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.2832
PSA	89.21
MR	68.6351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.5035
PM7_Total_Energy_ev	-2315.31973
PM7_Electronic_Energy_ev	-15573.01506
PM7_Dipole_Debye	1.51691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	252.57
PM7_COSMO_Volue_cubic_ang	294.75
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.1854101991980337
OPENEYE_Name	1-amino-3-(2,6-diethylphenyl)isothiourea
SMILES	c1cc(c(c(c1)CC)N=C(NN)S)CC
Canonical_SMILES	CCc1cccc(c1/N=C(/NN)S)CC
InChI	1/C11H17N3S/c1-3-8-6-5-7-9(4-2)10(8)13-11(15)14-12/h5-7H,3-4,12H2,1-2H3,(H2,13,14,15)/f/h14-15H
InChI_3D	1S/C11H17N3S/c1-3-8-6-5-7-9(4-2)10(8)13-11(15)14-12/h5-7H,3-4,12H2,1-2H3,(H2,13,14,15)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,5,6,7,13,12,14,15/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4s8;s5s9;s6w7;;s7s13;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.8831,1.5057,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.7604,0;0,5.7604,0;-.866,5.2604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8194,2.6219,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,5.5104,0;0,6.2604,0;-1.299,5.5104,0;-2.1651,4.0104,0;
Duplicates	ChEBI195032_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p0_t0.sdf