CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13516_s0_t0 (11278)

Formula C₁₁H₁₇Cl₃N₂O₂S

MW 347.69

InChIKey VOGJJBHRUDVEFM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.3658

PSA 74.71

MR 89.2107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.10227

PM7_Total_Energy_ev -3521.86393

PM7_Electronic_Energy_ev -24208.76504

PM7_Dipole_Debye 4.81186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -1.706

PM7_COSMO_Area_square_ang 326.34

PM7_COSMO_Volue_cubic_ang 381.54

PM7_Electron_Affinity_ev 1.706

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.709

PM7_Electronigativity_ev 5.709

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 4.071031851111666

OPENEYE_Name (5~{S})-5-[(1~{R})-1-ethylpentyl]-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione

SMILES C1(=O)C(NC(=O)N1SC(Cl)(Cl)Cl)C(CC)CCCC

Canonical_SMILES CCCC[C@H]([C@@H]1NC(=O)N(C1=O)SC(Cl)(Cl)Cl)CC

InChI 1/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/f/h15H

InChI_3D 1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/t7-,8+/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,3,1,2,11,17,18,19,12,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:36cCCCCCCCCCCCNNOOSClClClHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;s6;s8;s3s7s9;;s2s3;s1s2;d1;d2;s11s13;s11;s11;s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2103,3.3887,0;-3.7333,-.5712,0;-3.1241,2.9825,0;-2.8195,-.165,0;-2.718,2.0687,0;-2.3118,1.1549,0;-1.9057,.2411,0;2.5829,-.7063,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;1.5883,-.8097,0;2.6863,-1.7009,0;2.4795,.2883,0;3.5775,-.6029,0;-.5571,1.3846,0;-2.4134,3.8456,0;-2.0073,2.9318,0;-1.7534,3.5918,0;-3.5302,-1.0281,0;-3.9363,-.1143,0;-4.1902,-.7743,0;-3.581,2.7794,0;-3.3272,3.4394,0;-3.0225,.2919,0;-2.6164,-.6219,0;-2.2611,2.2718,0;-3.1749,1.8656,0;-1.8549,1.358,0;-2.7687,.9518,0;-1.7026,-.2158,0;.4999,2.0426,0;

Duplicates DB13516_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t0.sdf

Formula	C₁₁H₁₇Cl₃N₂O₂S
MW	347.69
InChIKey	VOGJJBHRUDVEFM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.3658
PSA	74.71
MR	89.2107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.10227
PM7_Total_Energy_ev	-3521.86393
PM7_Electronic_Energy_ev	-24208.76504
PM7_Dipole_Debye	4.81186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-1.706
PM7_COSMO_Area_square_ang	326.34
PM7_COSMO_Volue_cubic_ang	381.54
PM7_Electron_Affinity_ev	1.706
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.709
PM7_Electronigativity_ev	5.709
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	4.071031851111666
OPENEYE_Name	(5~{S})-5-[(1~{R})-1-ethylpentyl]-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione
SMILES	C1(=O)C(NC(=O)N1SC(Cl)(Cl)Cl)C(CC)CCCC
Canonical_SMILES	CCCC[C@H]([C@@H]1NC(=O)N(C1=O)SC(Cl)(Cl)Cl)CC
InChI	1/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/f/h15H
InChI_3D	1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/t7-,8+/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,3,1,2,11,17,18,19,12,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:36cCCCCCCCCCCCNNOOSClClClHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;s6;s8;s3s7s9;;s2s3;s1s2;d1;d2;s11s13;s11;s11;s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2103,3.3887,0;-3.7333,-.5712,0;-3.1241,2.9825,0;-2.8195,-.165,0;-2.718,2.0687,0;-2.3118,1.1549,0;-1.9057,.2411,0;2.5829,-.7063,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;1.5883,-.8097,0;2.6863,-1.7009,0;2.4795,.2883,0;3.5775,-.6029,0;-.5571,1.3846,0;-2.4134,3.8456,0;-2.0073,2.9318,0;-1.7534,3.5918,0;-3.5302,-1.0281,0;-3.9363,-.1143,0;-4.1902,-.7743,0;-3.581,2.7794,0;-3.3272,3.4394,0;-3.0225,.2919,0;-2.6164,-.6219,0;-2.2611,2.2718,0;-3.1749,1.8656,0;-1.8549,1.358,0;-2.7687,.9518,0;-1.7026,-.2158,0;.4999,2.0426,0;
Duplicates	DB13516_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t0.sdf