CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07398 (6837)

Formula C₁₃H₁₆N₂O₂S

MW 264.34

InChIKey VATFNEMGBRWLHI-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 1.76

logP 2.8476

PSA 100.43

MR 71.6586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.05906

PM7_Total_Energy_ev -2952.82048

PM7_Electronic_Energy_ev -19875.49794

PM7_Dipole_Debye 3.79846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 277.25

PM7_COSMO_Volue_cubic_ang 303.47

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.62392930775959

OPENEYE_Name 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES c1(c2c(sc1NC(=O)C3CC3)CCCC2)C(=O)N

Canonical_SMILES O=C(C1CC1)Nc1sc2c(c1C(=O)N)CCCC2

InChI 1/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)/f/h15H,14H2

InChI_3D 1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)

AuxInfo 1/1/N:9,10,7,8,11,12,13,2,3,1,5,6,4,14,15,16,17,18/E:(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8s9;;s11;s6s11s12;s5;s4s6;d5;d6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;5.9604,2.355,0;6.7267,1.7126,0;5.7857,1.3685,0;3.9809,-1.4715,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;5.873,.8761,0;4.3155,-1.1,0;4.1354,-1.9471,0;4.5358,.0694,0;

Duplicates DB07398

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07398.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07398.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07398.sdf

Formula	C₁₃H₁₆N₂O₂S
MW	264.34
InChIKey	VATFNEMGBRWLHI-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	1.76
logP	2.8476
PSA	100.43
MR	71.6586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.05906
PM7_Total_Energy_ev	-2952.82048
PM7_Electronic_Energy_ev	-19875.49794
PM7_Dipole_Debye	3.79846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	277.25
PM7_COSMO_Volue_cubic_ang	303.47
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.62392930775959
OPENEYE_Name	2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES	c1(c2c(sc1NC(=O)C3CC3)CCCC2)C(=O)N
Canonical_SMILES	O=C(C1CC1)Nc1sc2c(c1C(=O)N)CCCC2
InChI	1/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)/f/h15H,14H2
InChI_3D	1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)
AuxInfo	1/1/N:9,10,7,8,11,12,13,2,3,1,5,6,4,14,15,16,17,18/E:(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8s9;;s11;s6s11s12;s5;s4s6;d5;d6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;5.9604,2.355,0;6.7267,1.7126,0;5.7857,1.3685,0;3.9809,-1.4715,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;5.873,.8761,0;4.3155,-1.1,0;4.1354,-1.9471,0;4.5358,.0694,0;
Duplicates	DB07398
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07398.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07398.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07398.sdf