CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188614 (102920)

Formula C₃₇H₅₆O₁₁S

MW 708.9

InChIKey OHUSWAVBPOGHPI-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 31

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.09

logP 9.5895

PSA 185.27

MR 192.503

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.09265

PM7_Total_Energy_ev -8728.78188

PM7_Electronic_Energy_ev -109627.73439

PM7_Dipole_Debye 4.21164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 607.13

PM7_COSMO_Volue_cubic_ang 892.27

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.787958915205005

OPENEYE_Name [(1~{S})-8-(3-hydroxy-5-sulfooxy-phenyl)-1-propyl-octyl] 2-[(8~{S})-8-acetoxyundecyl]-4,6-dihydroxy-benzoate

SMILES c1c(cc(cc1O)OS(=O)(=O)O)CCCCCCCC(CCC)OC(=O)c2c(cc(cc2O)O)CCCCCCCC(CCC)OC(=O)C

Canonical_SMILES CCC[C@H](OC(=O)c1c(O)cc(cc1CCCCCCC[C@@H](OC(=O)C)CCC)O)CCCCCCCc1cc(O)cc(c1)OS(=O)(=O)O

InChI 1/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/f/h43H

InChI_3D 1S/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/t32-,33-/m0/s1

AuxInfo 1/1/N:17,16,15,21,20,26,27,24,25,28,29,22,23,31,30,33,32,18,19,35,34,1,2,3,4,5,14,7,8,9,10,37,36,11,12,6,13,39,42,43,44,38,40,41,45,48,47,46,49/E:(43,44,45)/F:17,16,15,21,20,26,27,24,25,28,29,22,23,31,30,33,32,18,19,35,34,1,2,3,4,5,14,7,8,9,10,37,36,11,12,6,13,39,42,43,44,38,45,40,41,48,47,46,49/E:(44,45)/CRV:49.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s6;s1d4;s3d5;d2s4;s5d6;s6;;s14;;;s7;s8;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s20;s21;s30;s31;s32s34;s33s35;d13;d14;;;s9;s10;s12;;s11;s13s36;s14s37;d40d41s45s46;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;s43;s44;s45;/rC:;-.8675,1.5027,0;-10.223,5.1763,0;.8675,1.5027,0;-9.3577,3.6724,0;-8.4879,5.1736,0;-.8675,.4975,0;-9.3577,5.6775,0;.8675,.4975,0;-10.2274,4.1763,0;0,2.0104,0;-8.4835,4.1685,0;-7.6226,5.6749,0;-7.8573,14.5435,0;-6.8573,14.5434,0;-7.3943,8.2733,0;-11.3573,14.6776,0;-2.3818,-.3797,0;-9.3576,6.6775,0;-6.8931,7.408,0;-10.3573,14.6776,0;-2.883,.4856,0;-9.3576,7.6775,0;-3.3843,1.3509,0;-9.3575,8.6775,0;-3.8855,2.2162,0;-9.3575,9.6775,0;-4.3868,3.0815,0;-9.3575,10.6775,0;-4.8881,3.9468,0;-9.3574,11.6775,0;-6.3918,6.5427,0;-9.3573,14.6775,0;-5.3893,4.8121,0;-9.3574,12.6775,0;-5.8906,5.6774,0;-9.3573,13.6775,0;-7.6241,6.6749,0;-8.3572,15.4095,0;-1.366,3.3944,0;-.366,5.1264,0;1.7328,-.0038,0;-11.0949,3.6788,0;-7.6182,3.6672,0;-1.7321,4.7604,0;0,3.7604,0;-6.7559,5.1761,0;-8.3573,13.6775,0;-.866,4.2604,0;0,-.5,0;-1.3012,1.7514,0;-10.6557,5.4269,0;1.3012,1.7514,0;-9.3599,3.1724,0;-6.8572,15.0434,0;-6.8573,14.0434,0;-6.3573,14.5434,0;-6.9617,8.5239,0;-7.827,8.0227,0;-7.645,8.7059,0;-11.3573,14.1776,0;-11.3572,15.1776,0;-11.8573,14.6776,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-8.8576,6.6775,0;-9.8576,6.6776,0;-7.3257,7.1574,0;-6.4604,7.6586,0;-10.3572,15.1776,0;-10.3573,14.1776,0;-2.4504,.7362,0;-3.3157,.235,0;-9.8576,7.6776,0;-8.8576,7.6775,0;-2.9516,1.6015,0;-3.8169,1.1003,0;-9.8575,8.6776,0;-8.8575,8.6775,0;-3.4529,2.4668,0;-4.3182,1.9656,0;-9.8575,9.6776,0;-8.8575,9.6775,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-9.8575,10.6776,0;-8.8575,10.6775,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-9.8574,11.6776,0;-8.8574,11.6775,0;-6.8245,6.2921,0;-5.9592,6.7933,0;-8.8573,14.6775,0;-9.3572,15.1775,0;-4.9567,5.0627,0;-5.822,4.5615,0;-9.8574,12.6776,0;-8.8574,12.6775,0;-5.4579,5.928,0;-9.8573,13.6776,0;2.1662,.2456,0;-11.0964,3.1788,0;-7.1848,3.9165,0;-2.1651,4.5104,0;

Duplicates ChEBI188614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188614.sdf

Formula	C₃₇H₅₆O₁₁S
MW	708.9
InChIKey	OHUSWAVBPOGHPI-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	31
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.09
logP	9.5895
PSA	185.27
MR	192.503
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.09265
PM7_Total_Energy_ev	-8728.78188
PM7_Electronic_Energy_ev	-109627.73439
PM7_Dipole_Debye	4.21164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	607.13
PM7_COSMO_Volue_cubic_ang	892.27
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.787958915205005
OPENEYE_Name	[(1~{S})-8-(3-hydroxy-5-sulfooxy-phenyl)-1-propyl-octyl] 2-[(8~{S})-8-acetoxyundecyl]-4,6-dihydroxy-benzoate
SMILES	c1c(cc(cc1O)OS(=O)(=O)O)CCCCCCCC(CCC)OC(=O)c2c(cc(cc2O)O)CCCCCCCC(CCC)OC(=O)C
Canonical_SMILES	CCC[C@H](OC(=O)c1c(O)cc(cc1CCCCCCC[C@@H](OC(=O)C)CCC)O)CCCCCCCc1cc(O)cc(c1)OS(=O)(=O)O
InChI	1/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/f/h43H
InChI_3D	1S/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/t32-,33-/m0/s1
AuxInfo	1/1/N:17,16,15,21,20,26,27,24,25,28,29,22,23,31,30,33,32,18,19,35,34,1,2,3,4,5,14,7,8,9,10,37,36,11,12,6,13,39,42,43,44,38,40,41,45,48,47,46,49/E:(43,44,45)/F:17,16,15,21,20,26,27,24,25,28,29,22,23,31,30,33,32,18,19,35,34,1,2,3,4,5,14,7,8,9,10,37,36,11,12,6,13,39,42,43,44,38,45,40,41,48,47,46,49/E:(44,45)/CRV:49.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s6;s1d4;s3d5;d2s4;s5d6;s6;;s14;;;s7;s8;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s20;s21;s30;s31;s32s34;s33s35;d13;d14;;;s9;s10;s12;;s11;s13s36;s14s37;d40d41s45s46;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;s43;s44;s45;/rC:;-.8675,1.5027,0;-10.223,5.1763,0;.8675,1.5027,0;-9.3577,3.6724,0;-8.4879,5.1736,0;-.8675,.4975,0;-9.3577,5.6775,0;.8675,.4975,0;-10.2274,4.1763,0;0,2.0104,0;-8.4835,4.1685,0;-7.6226,5.6749,0;-7.8573,14.5435,0;-6.8573,14.5434,0;-7.3943,8.2733,0;-11.3573,14.6776,0;-2.3818,-.3797,0;-9.3576,6.6775,0;-6.8931,7.408,0;-10.3573,14.6776,0;-2.883,.4856,0;-9.3576,7.6775,0;-3.3843,1.3509,0;-9.3575,8.6775,0;-3.8855,2.2162,0;-9.3575,9.6775,0;-4.3868,3.0815,0;-9.3575,10.6775,0;-4.8881,3.9468,0;-9.3574,11.6775,0;-6.3918,6.5427,0;-9.3573,14.6775,0;-5.3893,4.8121,0;-9.3574,12.6775,0;-5.8906,5.6774,0;-9.3573,13.6775,0;-7.6241,6.6749,0;-8.3572,15.4095,0;-1.366,3.3944,0;-.366,5.1264,0;1.7328,-.0038,0;-11.0949,3.6788,0;-7.6182,3.6672,0;-1.7321,4.7604,0;0,3.7604,0;-6.7559,5.1761,0;-8.3573,13.6775,0;-.866,4.2604,0;0,-.5,0;-1.3012,1.7514,0;-10.6557,5.4269,0;1.3012,1.7514,0;-9.3599,3.1724,0;-6.8572,15.0434,0;-6.8573,14.0434,0;-6.3573,14.5434,0;-6.9617,8.5239,0;-7.827,8.0227,0;-7.645,8.7059,0;-11.3573,14.1776,0;-11.3572,15.1776,0;-11.8573,14.6776,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-8.8576,6.6775,0;-9.8576,6.6776,0;-7.3257,7.1574,0;-6.4604,7.6586,0;-10.3572,15.1776,0;-10.3573,14.1776,0;-2.4504,.7362,0;-3.3157,.235,0;-9.8576,7.6776,0;-8.8576,7.6775,0;-2.9516,1.6015,0;-3.8169,1.1003,0;-9.8575,8.6776,0;-8.8575,8.6775,0;-3.4529,2.4668,0;-4.3182,1.9656,0;-9.8575,9.6776,0;-8.8575,9.6775,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-9.8575,10.6776,0;-8.8575,10.6775,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-9.8574,11.6776,0;-8.8574,11.6775,0;-6.8245,6.2921,0;-5.9592,6.7933,0;-8.8573,14.6775,0;-9.3572,15.1775,0;-4.9567,5.0627,0;-5.822,4.5615,0;-9.8574,12.6776,0;-8.8574,12.6775,0;-5.4579,5.928,0;-9.8573,13.6776,0;2.1662,.2456,0;-11.0964,3.1788,0;-7.1848,3.9165,0;-2.1651,4.5104,0;
Duplicates	ChEBI188614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188614.sdf