CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35016_p7 (11425)

Formula C₂₆H₃₈NO₈S₂

MW 556.71

InChIKey ZROUQTNYPCANTN-YMDLXCBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 3.8063

PSA 126.4

MR 144.977

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.66856

PM7_Total_Energy_ev -6600.21177

PM7_Electronic_Energy_ev -71813.69011

PM7_Dipole_Debye 10.27191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.071

PM7_LUMO_Energy_ev -3.274

PM7_COSMO_Area_square_ang 450.48

PM7_COSMO_Volue_cubic_ang 661

PM7_Electron_Affinity_ev 3.274

PM7_Ionization_Energy_ev 11.071

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -7.1725

PM7_Electronigativity_ev 7.1725

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 6.5980192702321405

OPENEYE_Name (~{R})-2-(3,4-dimethoxyphenyl)ethyl-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl]-methyl-ammonium

SMILES c1cc(c(cc1C2(S(=O)(=O)CCCS2(=O)=O)CCC[NH+](C)CCc3ccc(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CC[N@@H+](CCCC1(c2ccc(c(c2)OC)OC)S(=O)(=O)CCCS1(=O)=O)C

InChI 1/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1/fC26H38NO8S2/h27H/q+1

InChI_3D 1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1

AuxInfo 1/1/N:17,19,18,21,20,24,13,2,1,4,3,22,23,26,25,14,15,6,5,8,7,10,9,12,11,16,27,28,29,30,31,33,32,35,34,36,37/E:(16,17)(28,29,30,31)(36,37)/F:m/E:m/CRV:36.6,37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s7;;;;;;s8;s16;s23;s22;s24;s17s25s26;;;;;s9s18;s10s19;s11s20;s12s21;s14s16d28d29;s15s16d30d31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:1.7009,3.4167,0;8.9677,-1.1636,0;2.0425,4.3566,0;9.9514,-1.3434,0;3.33,2.8194,0;9.2748,.5441,0;2.3397,2.6472,0;8.6261,-.2237,0;3.0328,4.5288,0;10.6001,-.5756,0;3.6816,3.7611,0;10.2651,.3721,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.8482,1.2874,0;2.7311,6.2343,0;11.9199,-1.6973,0;5.0111,4.8712,0;10.5717,2.0768,0;7.6416,-.0482,0;2.7193,.8296,0;3.7037,.654,0;6.6572,.1274,0;4.6882,.4785,0;5.6727,.3029,0;.2231,2.2774,0;1.5117,2.2774,0;2.7198,.1727,0;2.0751,-.9403,0;3.3743,5.4687,0;11.5838,-.7555,0;4.6668,3.9323,0;10.9105,1.1359,0;.8674,1.5126,0;1.7348,0,0;1.2083,3.3311,0;8.645,-1.5455,0;1.7215,4.7399,0;10.1201,-1.8141,0;3.6494,2.4347,0;9.104,1.014,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;5.356,1.3752,0;6.3405,1.1996,0;5.936,1.7796,0;2.3483,5.9127,0;3.114,6.556,0;2.4095,6.6172,0;11.449,-1.8653,0;12.0879,-2.1682,0;12.3908,-1.5293,0;4.5417,5.0433,0;5.4806,4.6991,0;5.1833,5.3406,0;10.1012,1.9074,0;11.0421,2.2462,0;10.4022,2.5472,0;7.7294,.4441,0;7.5539,-.5404,0;2.807,1.3218,0;2.6315,.3373,0;3.7915,1.1462,0;3.616,.1618,0;6.7449,.6196,0;6.5694,-.3649,0;4.776,.9707,0;4.6004,-.0138,0;5.5849,-.1893,0;

Duplicates ChEBI35016_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p7.sdf

Formula	C₂₆H₃₈NO₈S₂
MW	556.71
InChIKey	ZROUQTNYPCANTN-YMDLXCBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	3.8063
PSA	126.4
MR	144.977
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.66856
PM7_Total_Energy_ev	-6600.21177
PM7_Electronic_Energy_ev	-71813.69011
PM7_Dipole_Debye	10.27191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.071
PM7_LUMO_Energy_ev	-3.274
PM7_COSMO_Area_square_ang	450.48
PM7_COSMO_Volue_cubic_ang	661
PM7_Electron_Affinity_ev	3.274
PM7_Ionization_Energy_ev	11.071
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-7.1725
PM7_Electronigativity_ev	7.1725
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	6.5980192702321405
OPENEYE_Name	(~{R})-2-(3,4-dimethoxyphenyl)ethyl-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl]-methyl-ammonium
SMILES	c1cc(c(cc1C2(S(=O)(=O)CCCS2(=O)=O)CCC[NH+](C)CCc3ccc(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CC[N@@H+](CCCC1(c2ccc(c(c2)OC)OC)S(=O)(=O)CCCS1(=O)=O)C
InChI	1/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1/fC26H38NO8S2/h27H/q+1
InChI_3D	1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1
AuxInfo	1/1/N:17,19,18,21,20,24,13,2,1,4,3,22,23,26,25,14,15,6,5,8,7,10,9,12,11,16,27,28,29,30,31,33,32,35,34,36,37/E:(16,17)(28,29,30,31)(36,37)/F:m/E:m/CRV:36.6,37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s7;;;;;;s8;s16;s23;s22;s24;s17s25s26;;;;;s9s18;s10s19;s11s20;s12s21;s14s16d28d29;s15s16d30d31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:1.7009,3.4167,0;8.9677,-1.1636,0;2.0425,4.3566,0;9.9514,-1.3434,0;3.33,2.8194,0;9.2748,.5441,0;2.3397,2.6472,0;8.6261,-.2237,0;3.0328,4.5288,0;10.6001,-.5756,0;3.6816,3.7611,0;10.2651,.3721,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.8482,1.2874,0;2.7311,6.2343,0;11.9199,-1.6973,0;5.0111,4.8712,0;10.5717,2.0768,0;7.6416,-.0482,0;2.7193,.8296,0;3.7037,.654,0;6.6572,.1274,0;4.6882,.4785,0;5.6727,.3029,0;.2231,2.2774,0;1.5117,2.2774,0;2.7198,.1727,0;2.0751,-.9403,0;3.3743,5.4687,0;11.5838,-.7555,0;4.6668,3.9323,0;10.9105,1.1359,0;.8674,1.5126,0;1.7348,0,0;1.2083,3.3311,0;8.645,-1.5455,0;1.7215,4.7399,0;10.1201,-1.8141,0;3.6494,2.4347,0;9.104,1.014,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;5.356,1.3752,0;6.3405,1.1996,0;5.936,1.7796,0;2.3483,5.9127,0;3.114,6.556,0;2.4095,6.6172,0;11.449,-1.8653,0;12.0879,-2.1682,0;12.3908,-1.5293,0;4.5417,5.0433,0;5.4806,4.6991,0;5.1833,5.3406,0;10.1012,1.9074,0;11.0421,2.2462,0;10.4022,2.5472,0;7.7294,.4441,0;7.5539,-.5404,0;2.807,1.3218,0;2.6315,.3373,0;3.7915,1.1462,0;3.616,.1618,0;6.7449,.6196,0;6.5694,-.3649,0;4.776,.9707,0;4.6004,-.0138,0;5.5849,-.1893,0;
Duplicates	ChEBI35016_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p7.sdf