CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00744_s0 (836)

Formula C₁₁H₁₂N₂O₂S

MW 236.29

InChIKey MWLSOWXNZPKENC-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.4325

PSA 94.8

MR 63.3269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.81138

PM7_Total_Energy_ev -2651.6516

PM7_Electronic_Energy_ev -16141.40503

PM7_Dipole_Debye 4.14696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 248.13

PM7_COSMO_Volue_cubic_ang 271.62

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.9146912561258707

OPENEYE_Name 1-[(1~{S})-1-(benzothiophen-2-yl)ethyl]-1-hydroxy-urea

SMILES c1ccc2c(c1)cc(s2)C(C)N(C(=O)N)O

Canonical_SMILES ON([C@H](c1cc2c(s1)cccc2)C)C(=O)N

InChI 1/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,5,11,6,7,8,9,12,13,14,15,16/F:m/rA:28cCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8s10;s9;s9s11;d9;s13;s7s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s12;s12;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.1517,2.0024,0;5.2858,.5024,0;4.2858,.5024,0;5.1517,3.0024,0;4.2857,1.5024,0;6.0178,1.5025,0;3.4197,2.0023,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,.0024,0;5.5847,3.2524,0;4.7187,3.2524,0;3.4197,2.5023,0;

Duplicates DB00744_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00744_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00744_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00744_s0.sdf

Formula	C₁₁H₁₂N₂O₂S
MW	236.29
InChIKey	MWLSOWXNZPKENC-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.4325
PSA	94.8
MR	63.3269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.81138
PM7_Total_Energy_ev	-2651.6516
PM7_Electronic_Energy_ev	-16141.40503
PM7_Dipole_Debye	4.14696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	248.13
PM7_COSMO_Volue_cubic_ang	271.62
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.9146912561258707
OPENEYE_Name	1-[(1~{S})-1-(benzothiophen-2-yl)ethyl]-1-hydroxy-urea
SMILES	c1ccc2c(c1)cc(s2)C(C)N(C(=O)N)O
Canonical_SMILES	ON([C@H](c1cc2c(s1)cccc2)C)C(=O)N
InChI	1/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,5,11,6,7,8,9,12,13,14,15,16/F:m/rA:28cCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8s10;s9;s9s11;d9;s13;s7s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s12;s12;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.1517,2.0024,0;5.2858,.5024,0;4.2858,.5024,0;5.1517,3.0024,0;4.2857,1.5024,0;6.0178,1.5025,0;3.4197,2.0023,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,.0024,0;5.5847,3.2524,0;4.7187,3.2524,0;3.4197,2.5023,0;
Duplicates	DB00744_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00744_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00744_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00744_s0.sdf