CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03707_p0 (3993)

Formula C₉H₁₂N₂S

MW 180.27

InChIKey LAXNJIWNBHHMDO-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.0862

PSA 63.68

MR 55.5634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.87962

PM7_Total_Energy_ev -1816.43636

PM7_Electronic_Energy_ev -10070.82086

PM7_Dipole_Debye 2.02581

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 219.74

PM7_COSMO_Volue_cubic_ang 223.52

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.578437425789599

OPENEYE_Name 2-ethyl-3-phenyl-isothiourea

SMILES c1ccc(cc1)N=C(N)SCC

Canonical_SMILES CCS/C(=N/c1ccccc1)/N

InChI 1/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,11,10,12/E:(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCCCNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6w7;s7;s7s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-.866,6.2604,0;0,5.7604,0;0,3.7604,0;1.7321,3.7604,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,6.6934,0;-1.116,5.8274,0;-1.299,6.5104,0;-.25,5.3274,0;.25,6.1934,0;1.7321,3.2604,0;2.1651,4.0104,0;

Duplicates DB03707_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03707_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03707_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03707_p0.sdf

Formula	C₉H₁₂N₂S
MW	180.27
InChIKey	LAXNJIWNBHHMDO-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.0862
PSA	63.68
MR	55.5634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.87962
PM7_Total_Energy_ev	-1816.43636
PM7_Electronic_Energy_ev	-10070.82086
PM7_Dipole_Debye	2.02581
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	219.74
PM7_COSMO_Volue_cubic_ang	223.52
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.578437425789599
OPENEYE_Name	2-ethyl-3-phenyl-isothiourea
SMILES	c1ccc(cc1)N=C(N)SCC
Canonical_SMILES	CCS/C(=N/c1ccccc1)/N
InChI	1/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,11,10,12/E:(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCCCNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6w7;s7;s7s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-.866,6.2604,0;0,5.7604,0;0,3.7604,0;1.7321,3.7604,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,6.6934,0;-1.116,5.8274,0;-1.299,6.5104,0;-.25,5.3274,0;.25,6.1934,0;1.7321,3.2604,0;2.1651,4.0104,0;
Duplicates	DB03707_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03707_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03707_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03707_p0.sdf