CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13025_p7 (10788)

Formula C₁₅H₂₅N₂O₄S

MW 329.43

InChIKey JTVPZMFULRWINT-UKPFKEQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.2249

PSA 85.29

MR 87.2129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.05421

PM7_Total_Energy_ev -3904.19641

PM7_Electronic_Energy_ev -29165.05564

PM7_Dipole_Debye 21.45009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.149

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 357.71

PM7_COSMO_Volue_cubic_ang 398.71

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 12.149

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -7.8515

PM7_Electronigativity_ev 7.8515

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 7.1723155613728915

OPENEYE_Name diethyl-[2-[(2-methoxy-5-methylsulfonyl-benzoyl)amino]ethyl]ammonium

SMILES c1cc(cc(c1OC)C(=O)NCC[NH+](CC)CC)S(=O)(=O)C

Canonical_SMILES COc1ccc(cc1C(=O)NCC[NH+](CC)CC)S(=O)(=O)C

InChI 1/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/p+1/fC15H25N2O4S/h16-17H/q+1

InChI_3D 1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/p+1

AuxInfo 1/1/N:8,9,10,11,12,13,2,1,14,15,3,6,4,5,7,16,17,18,19,20,21,22/E:(1,2)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:47nCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;;s8;s9;;s14;s7s14;s12s13s15;d7;;;s5s10;s6s11d19d20;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;5.2529,3.1161,0;3.2558,5.119,0;.866,-1.5,0;-1,3.0104,0;4.2529,3.1176,0;3.2543,4.119,0;3.25,1.119,0;3.2514,2.119,0;3.2485,.119,0;3.2529,3.119,0;2.3803,-1.3797,0;0,4.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2521,2.6161,0;5.2536,3.6161,0;5.7529,3.1154,0;3.7558,5.1183,0;2.7558,5.1198,0;3.2565,5.619,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;4.2536,3.6176,0;4.2521,2.6176,0;2.7543,4.1198,0;3.7543,4.1183,0;2.75,1.1198,0;3.75,1.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;3.6812,-.1316,0;2.7529,3.1198,0;

Duplicates DB13025_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p7.sdf

Formula	C₁₅H₂₅N₂O₄S
MW	329.43
InChIKey	JTVPZMFULRWINT-UKPFKEQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.2249
PSA	85.29
MR	87.2129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.05421
PM7_Total_Energy_ev	-3904.19641
PM7_Electronic_Energy_ev	-29165.05564
PM7_Dipole_Debye	21.45009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.149
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	357.71
PM7_COSMO_Volue_cubic_ang	398.71
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	12.149
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-7.8515
PM7_Electronigativity_ev	7.8515
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	7.1723155613728915
OPENEYE_Name	diethyl-[2-[(2-methoxy-5-methylsulfonyl-benzoyl)amino]ethyl]ammonium
SMILES	c1cc(cc(c1OC)C(=O)NCC[NH+](CC)CC)S(=O)(=O)C
Canonical_SMILES	COc1ccc(cc1C(=O)NCC[NH+](CC)CC)S(=O)(=O)C
InChI	1/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/p+1/fC15H25N2O4S/h16-17H/q+1
InChI_3D	1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/p+1
AuxInfo	1/1/N:8,9,10,11,12,13,2,1,14,15,3,6,4,5,7,16,17,18,19,20,21,22/E:(1,2)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:47nCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;;s8;s9;;s14;s7s14;s12s13s15;d7;;;s5s10;s6s11d19d20;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;5.2529,3.1161,0;3.2558,5.119,0;.866,-1.5,0;-1,3.0104,0;4.2529,3.1176,0;3.2543,4.119,0;3.25,1.119,0;3.2514,2.119,0;3.2485,.119,0;3.2529,3.119,0;2.3803,-1.3797,0;0,4.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2521,2.6161,0;5.2536,3.6161,0;5.7529,3.1154,0;3.7558,5.1183,0;2.7558,5.1198,0;3.2565,5.619,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;4.2536,3.6176,0;4.2521,2.6176,0;2.7543,4.1198,0;3.7543,4.1183,0;2.75,1.1198,0;3.75,1.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;3.6812,-.1316,0;2.7529,3.1198,0;
Duplicates	DB13025_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p7.sdf