CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191734_p7 (105493)

Formula C₂₆H₂₉NO₅S

MW 467.58

InChIKey CFSXIBDXCWVFJR-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.8414

PSA 85.65

MR 133.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.52129

PM7_Total_Energy_ev -5422.33281

PM7_Electronic_Energy_ev -51615.85284

PM7_Dipole_Debye 9.96928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 426.65

PM7_COSMO_Volue_cubic_ang 577.58

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.520212121212121

OPENEYE_Name [4-[(~{Z})-1-[4-[2-(dimethylammonio)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenyl] sulfate

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH+](C)C)c3ccc(cc3)OS(=O)(=O)[O-])CC

Canonical_SMILES CC/C(=C(/c1ccc(cc1)OS(=O)(=O)O)c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1

InChI 1/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/f/h27H

InChI_3D 1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/p+1/b26-25-

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,26,16,14,15,17,18,20,19,27,28,29,30,31,32,33/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29,30)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;;;s20s21;;s25;s22s23s25;;;;s17s26;s18;d28d29s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.7579,0;1.7335,5.7579,0;3.2462,3.1379,0;2.3787,1.6354,0;-.0015,6.7631,0;1.7335,6.7631,0;4.1167,2.6353,0;3.2492,1.1328,0;.866,5.2604,0;2.3816,2.6354,0;0,2.0104,0;.866,7.2708,0;4.1226,1.6302,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.2321,8.9048,0;-2.5981,10.2708,0;-.866,3.5104,0;-.866,9.2708,0;0,8.7708,0;-1.7321,9.7708,0;6.0042,2.1212,0;7.0042,.3892,0;7.3702,1.7552,0;.866,8.2708,0;5.6382,.7552,0;6.5042,1.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5073,0;2.1662,5.5073,0;3.2454,3.6379,0;1.9453,1.386,0;-.4352,7.0118,0;2.1673,7.0118,0;4.549,2.8866,0;3.2477,.6328,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-2.6651,9.1548,0;-1.799,8.6548,0;-2.4821,8.4718,0;-2.8481,9.8378,0;-2.3481,10.7038,0;-3.0311,10.5208,0;-1.116,3.0774,0;-.616,3.9434,0;-1.116,8.8378,0;-.616,9.7038,0;.25,9.2038,0;-.25,8.3378,0;-1.4821,10.2038,0;

Duplicates ChEBI191734_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191734_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191734_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191734_p7.sdf

Formula	C₂₆H₂₉NO₅S
MW	467.58
InChIKey	CFSXIBDXCWVFJR-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.8414
PSA	85.65
MR	133.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.52129
PM7_Total_Energy_ev	-5422.33281
PM7_Electronic_Energy_ev	-51615.85284
PM7_Dipole_Debye	9.96928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	426.65
PM7_COSMO_Volue_cubic_ang	577.58
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.520212121212121
OPENEYE_Name	[4-[(~{Z})-1-[4-[2-(dimethylammonio)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenyl] sulfate
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH+](C)C)c3ccc(cc3)OS(=O)(=O)[O-])CC
Canonical_SMILES	CC/C(=C(/c1ccc(cc1)OS(=O)(=O)O)c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1
InChI	1/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/f/h27H
InChI_3D	1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/p+1/b26-25-
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,26,16,14,15,17,18,20,19,27,28,29,30,31,32,33/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29,30)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;;;s20s21;;s25;s22s23s25;;;;s17s26;s18;d28d29s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.7579,0;1.7335,5.7579,0;3.2462,3.1379,0;2.3787,1.6354,0;-.0015,6.7631,0;1.7335,6.7631,0;4.1167,2.6353,0;3.2492,1.1328,0;.866,5.2604,0;2.3816,2.6354,0;0,2.0104,0;.866,7.2708,0;4.1226,1.6302,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.2321,8.9048,0;-2.5981,10.2708,0;-.866,3.5104,0;-.866,9.2708,0;0,8.7708,0;-1.7321,9.7708,0;6.0042,2.1212,0;7.0042,.3892,0;7.3702,1.7552,0;.866,8.2708,0;5.6382,.7552,0;6.5042,1.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5073,0;2.1662,5.5073,0;3.2454,3.6379,0;1.9453,1.386,0;-.4352,7.0118,0;2.1673,7.0118,0;4.549,2.8866,0;3.2477,.6328,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-2.6651,9.1548,0;-1.799,8.6548,0;-2.4821,8.4718,0;-2.8481,9.8378,0;-2.3481,10.7038,0;-3.0311,10.5208,0;-1.116,3.0774,0;-.616,3.9434,0;-1.116,8.8378,0;-.616,9.7038,0;.25,9.2038,0;-.25,8.3378,0;-1.4821,10.2038,0;
Duplicates	ChEBI191734_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191734_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191734_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191734_p7.sdf