CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183906_m1 (98652)

Formula C₁₇H₂₆NO₅S

MW 356.46

InChIKey ZPLBIPFYPKPMFB-AVBGFJQMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.8872

PSA 92.29

MR 96.0508

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.8269

PM7_Total_Energy_ev -4281.40871

PM7_Electronic_Energy_ev -35206.68038

PM7_Dipole_Debye 17.90428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.83

PM7_LUMO_Energy_ev 2.564

PM7_COSMO_Area_square_ang 356.41

PM7_COSMO_Volue_cubic_ang 434.24

PM7_Electron_Affinity_ev -2.564

PM7_Ionization_Energy_ev 5.83

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -1.633

PM7_Electronigativity_ev 1.633

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 0.3176898975458661

OPENEYE_Name 2-[~{N}-(butoxymethyl)-2,6-diethyl-anilino]-2-oxo-ethanesulfonate

SMILES c1cc(c(c(c1)CC)N(C(=O)CS(=O)(=O)[O-])COCCCC)CC

Canonical_SMILES CCCCOCN(c1c(CC)cccc1CC)C(=O)CS(=O)(=O)O

InChI 1/C17H27NO5S/c1-4-7-11-23-13-18(16(19)12-24(20,21)22)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3,(H,20,21,22)/p-1/fC17H26NO5S/q-1

InChI_3D 1S/C17H27NO5S/c1-4-7-11-23-13-18(16(19)12-24(20,21)22)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:10,8,9,14,11,12,15,1,2,3,16,13,17,4,5,7,6,18,20,19,21,22,23,24/E:(2,3)(5,6)(9,10)(14,15)(20,21,22)/F:m/E:m/CRV:24.6/rA:50nCCCCCCCCCCCCCCCCCNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s8;s5s9;s7;s10;s14;s15;;s6s7s17;;d7;;;s16s17;s13s19d21d22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-5.1962,6.7604,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-4.3301,6.2604,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;0,3.7604,0;.866,7.2604,0;1.7321,3.7604,0;1.866,6.2604,0;-.134,6.2604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-5.4462,6.3274,0;-4.9462,7.1934,0;-5.6292,7.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;1.366,5.2604,0;.366,5.2604,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;

Duplicates ChEBI183906_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183906_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183906_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183906_m1.sdf

Formula	C₁₇H₂₆NO₅S
MW	356.46
InChIKey	ZPLBIPFYPKPMFB-AVBGFJQMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.8872
PSA	92.29
MR	96.0508
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.8269
PM7_Total_Energy_ev	-4281.40871
PM7_Electronic_Energy_ev	-35206.68038
PM7_Dipole_Debye	17.90428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.83
PM7_LUMO_Energy_ev	2.564
PM7_COSMO_Area_square_ang	356.41
PM7_COSMO_Volue_cubic_ang	434.24
PM7_Electron_Affinity_ev	-2.564
PM7_Ionization_Energy_ev	5.83
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-1.633
PM7_Electronigativity_ev	1.633
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	0.3176898975458661
OPENEYE_Name	2-[~{N}-(butoxymethyl)-2,6-diethyl-anilino]-2-oxo-ethanesulfonate
SMILES	c1cc(c(c(c1)CC)N(C(=O)CS(=O)(=O)[O-])COCCCC)CC
Canonical_SMILES	CCCCOCN(c1c(CC)cccc1CC)C(=O)CS(=O)(=O)O
InChI	1/C17H27NO5S/c1-4-7-11-23-13-18(16(19)12-24(20,21)22)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3,(H,20,21,22)/p-1/fC17H26NO5S/q-1
InChI_3D	1S/C17H27NO5S/c1-4-7-11-23-13-18(16(19)12-24(20,21)22)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:10,8,9,14,11,12,15,1,2,3,16,13,17,4,5,7,6,18,20,19,21,22,23,24/E:(2,3)(5,6)(9,10)(14,15)(20,21,22)/F:m/E:m/CRV:24.6/rA:50nCCCCCCCCCCCCCCCCCNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s8;s5s9;s7;s10;s14;s15;;s6s7s17;;d7;;;s16s17;s13s19d21d22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-5.1962,6.7604,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-4.3301,6.2604,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;0,3.7604,0;.866,7.2604,0;1.7321,3.7604,0;1.866,6.2604,0;-.134,6.2604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-5.4462,6.3274,0;-4.9462,7.1934,0;-5.6292,7.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;1.366,5.2604,0;.366,5.2604,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;
Duplicates	ChEBI183906_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183906_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183906_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183906_m1.sdf