CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35016_p0 (11424)

Formula C₂₆H₃₇NO₈S₂

MW 555.7

InChIKey ZROUQTNYPCANTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 5.2234

PSA 125.2

MR 143.719

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.08377

PM7_Total_Energy_ev -6592.64494

PM7_Electronic_Energy_ev -70269.2544

PM7_Dipole_Debye 7.81241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 456.22

PM7_COSMO_Volue_cubic_ang 655.54

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.0921665450121654

OPENEYE_Name ~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-~{N}-methyl-propan-1-amine

SMILES c1cc(c(cc1C2(S(=O)(=O)CCCS2(=O)=O)CCCN(C)CCc3ccc(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCN(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

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

AuxInfo 1/0/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)/CRV:36.6,37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7009,3.4167,0;8.4159,-2.8268,0;2.0425,4.3566,0;8.7602,-3.7657,0;3.33,2.8194,0;6.7852,-3.4195,0;2.3397,2.6472,0;7.4317,-2.6498,0;3.0328,4.5288,0;8.1137,-4.5354,0;3.6816,3.7611,0;7.1229,-4.3662,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.0553,.9361,0;2.7311,6.2343,0;9.4433,-5.6454,0;5.0111,4.8712,0;6.8213,-6.0718,0;7.0915,-1.7094,0;3.4576,.6979,0;4.4421,.5223,0;6.7512,-.7691,0;5.4266,.3468,0;6.411,.1713,0;.2231,2.2774,0;1.5117,2.2774,0;2.7198,.1727,0;2.0751,-.9403,0;3.3743,5.4687,0;8.4581,-5.4742,0;4.6668,3.9323,0;6.4798,-5.132,0;.8674,1.5126,0;1.7348,0,0;1.2083,3.3311,0;8.7375,-2.4439,0;1.7215,4.7399,0;9.2527,-3.852,0;3.6494,2.4347,0;6.2931,-3.331,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;6.6729,1.2582,0;7.4377,.6139,0;7.3774,1.3185,0;2.3483,5.9127,0;3.114,6.556,0;2.4095,6.6172,0;9.5289,-5.1528,0;9.3577,-6.1381,0;9.9359,-5.731,0;4.5417,5.0433,0;5.4806,4.6991,0;5.1833,5.3406,0;7.2913,-5.901,0;6.3514,-6.2426,0;6.9921,-6.5417,0;6.6213,-1.8795,0;7.5616,-1.5393,0;3.5454,1.1901,0;3.3699,.2057,0;4.5299,1.0146,0;4.3543,.0301,0;6.2811,-.9392,0;7.2214,-.599,0;5.5143,.839,0;5.3388,-.1454,0;

Duplicates ChEBI35016_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p0.sdf

Formula	C₂₆H₃₇NO₈S₂
MW	555.7
InChIKey	ZROUQTNYPCANTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	5.2234
PSA	125.2
MR	143.719
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.08377
PM7_Total_Energy_ev	-6592.64494
PM7_Electronic_Energy_ev	-70269.2544
PM7_Dipole_Debye	7.81241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	456.22
PM7_COSMO_Volue_cubic_ang	655.54
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.0921665450121654
OPENEYE_Name	~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-~{N}-methyl-propan-1-amine
SMILES	c1cc(c(cc1C2(S(=O)(=O)CCCS2(=O)=O)CCCN(C)CCc3ccc(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCN(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
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
AuxInfo	1/0/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)/CRV:36.6,37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7009,3.4167,0;8.4159,-2.8268,0;2.0425,4.3566,0;8.7602,-3.7657,0;3.33,2.8194,0;6.7852,-3.4195,0;2.3397,2.6472,0;7.4317,-2.6498,0;3.0328,4.5288,0;8.1137,-4.5354,0;3.6816,3.7611,0;7.1229,-4.3662,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.0553,.9361,0;2.7311,6.2343,0;9.4433,-5.6454,0;5.0111,4.8712,0;6.8213,-6.0718,0;7.0915,-1.7094,0;3.4576,.6979,0;4.4421,.5223,0;6.7512,-.7691,0;5.4266,.3468,0;6.411,.1713,0;.2231,2.2774,0;1.5117,2.2774,0;2.7198,.1727,0;2.0751,-.9403,0;3.3743,5.4687,0;8.4581,-5.4742,0;4.6668,3.9323,0;6.4798,-5.132,0;.8674,1.5126,0;1.7348,0,0;1.2083,3.3311,0;8.7375,-2.4439,0;1.7215,4.7399,0;9.2527,-3.852,0;3.6494,2.4347,0;6.2931,-3.331,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;6.6729,1.2582,0;7.4377,.6139,0;7.3774,1.3185,0;2.3483,5.9127,0;3.114,6.556,0;2.4095,6.6172,0;9.5289,-5.1528,0;9.3577,-6.1381,0;9.9359,-5.731,0;4.5417,5.0433,0;5.4806,4.6991,0;5.1833,5.3406,0;7.2913,-5.901,0;6.3514,-6.2426,0;6.9921,-6.5417,0;6.6213,-1.8795,0;7.5616,-1.5393,0;3.5454,1.1901,0;3.3699,.2057,0;4.5299,1.0146,0;4.3543,.0301,0;6.2811,-.9392,0;7.2214,-.599,0;5.5143,.839,0;5.3388,-.1454,0;
Duplicates	ChEBI35016_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35016_p0.sdf