CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195032_p7_t0 (108230)

Formula C₁₁H₁₈N₃S

MW 224.34

InChIKey WEOWLTWQARWBQZ-CNKHSZMGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.8661

PSA 90.83

MR 69.8928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.53147

PM7_Total_Energy_ev -2321.62771

PM7_Electronic_Energy_ev -15926.92184

PM7_Dipole_Debye 12.28029

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.239

PM7_LUMO_Energy_ev -5.481

PM7_COSMO_Area_square_ang 255.55

PM7_COSMO_Volue_cubic_ang 297.55

PM7_Electron_Affinity_ev 5.481

PM7_Ionization_Energy_ev 12.239

PM7_Energy_Gap_ev 6.758

PM7_Global_Hardness_ev 3.379

PM7_Global_Softness_ev 0.2959455460195324

PM7_Chemical_Potential_ev -8.86

PM7_Electronigativity_ev 8.86

PM7_Back_Donation_Energy_ev -0.84475

PM7_Electrophilicity_ev 11.615803492157443

OPENEYE_Name [[(~{Z})-~{N}-(2,6-diethylphenyl)-~{C}-sulfanyl-carbonimidoyl]amino]ammonium

SMILES c1cc(c(c(c1)CC)N=C(N[NH3+])S)CC

Canonical_SMILES CCc1cccc(c1/N=C(/N[NH3+])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)/p+1/fC11H18N3S/h12,14-15H/q+1

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)/p+1

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:33nCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHH/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;s13;/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;-1.7321,5.7604,0;-.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;-1.9821,5.3274,0;-1.4821,6.1934,0;-.433,5.5104,0;-2.1651,4.0104,0;-2.1651,6.0104,0;

Duplicates ChEBI195032_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p7_t0.sdf

Formula	C₁₁H₁₈N₃S
MW	224.34
InChIKey	WEOWLTWQARWBQZ-CNKHSZMGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.8661
PSA	90.83
MR	69.8928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.53147
PM7_Total_Energy_ev	-2321.62771
PM7_Electronic_Energy_ev	-15926.92184
PM7_Dipole_Debye	12.28029
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.239
PM7_LUMO_Energy_ev	-5.481
PM7_COSMO_Area_square_ang	255.55
PM7_COSMO_Volue_cubic_ang	297.55
PM7_Electron_Affinity_ev	5.481
PM7_Ionization_Energy_ev	12.239
PM7_Energy_Gap_ev	6.758
PM7_Global_Hardness_ev	3.379
PM7_Global_Softness_ev	0.2959455460195324
PM7_Chemical_Potential_ev	-8.86
PM7_Electronigativity_ev	8.86
PM7_Back_Donation_Energy_ev	-0.84475
PM7_Electrophilicity_ev	11.615803492157443
OPENEYE_Name	[[(~{Z})-~{N}-(2,6-diethylphenyl)-~{C}-sulfanyl-carbonimidoyl]amino]ammonium
SMILES	c1cc(c(c(c1)CC)N=C(N[NH3+])S)CC
Canonical_SMILES	CCc1cccc(c1/N=C(/N[NH3+])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)/p+1/fC11H18N3S/h12,14-15H/q+1
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)/p+1
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:33nCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHH/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;s13;/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;-1.7321,5.7604,0;-.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;-1.9821,5.3274,0;-1.4821,6.1934,0;-.433,5.5104,0;-2.1651,4.0104,0;-2.1651,6.0104,0;
Duplicates	ChEBI195032_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195032_p7_t0.sdf