CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188510 (102817)

Formula C₂₃H₄₀O₆S

MW 444.63

InChIKey QULBNEORQUDTJJ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 21

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 7.3904

PSA 112.44

MR 123.987

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.63962

PM7_Total_Energy_ev -5315.68751

PM7_Electronic_Energy_ev -51384.13239

PM7_Dipole_Debye 6.39203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 430.31

PM7_COSMO_Volue_cubic_ang 587.46

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 2.4690442249892657

OPENEYE_Name [(1~{S})-12-(3,5-dihydroxyphenyl)-1-pentyl-dodecyl] hydrogen sulfate

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCC(CCCCC)OS(=O)(=O)O

Canonical_SMILES CCCCC[C@H](OS(=O)(=O)O)CCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C23H40O6S/c1-2-3-11-15-23(29-30(26,27)28)16-13-10-8-6-4-5-7-9-12-14-20-17-21(24)19-22(25)18-20/h17-19,23-25H,2-16H2,1H3,(H,26,27,28)/f/h26H

InChI_3D 1S/C23H40O6S/c1-2-3-11-15-23(29-30(26,27)28)16-13-10-8-6-4-5-7-9-12-14-20-17-21(24)19-22(25)18-20/h17-19,23-25H,2-16H2,1H3,(H,26,27,28)/t23-/m0/s1

AuxInfo 1/1/N:7,9,11,15,14,16,13,17,12,18,19,10,20,8,21,22,1,2,3,4,5,6,23,26,27,24,25,28,29,30/E:(17,18)(21,22)(24,25)(26,27,28)/F:7,9,11,15,14,16,13,17,12,18,19,10,20,8,21,22,1,2,3,4,5,6,23,26,27,28,24,25,29,30/E:(17,18)(21,22)(24,25)(27,28)/CRV:30.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s11;s18;s19;s20;s21s22;;;s5;s6;;s23;d24d25s28s29;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-15.5776,-8.0238,0;-1.7328,-.0038,0;-14.7123,-7.5226,0;-2.5981,-.505,0;-13.847,-7.0213,0;-3.4634,-1.0063,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;-7.7899,-3.5125,0;-8.6552,-4.0138,0;-12.9817,-6.5201,0;-9.5205,-4.5151,0;-12.1164,-6.0188,0;-10.3858,-5.0163,0;-11.2511,-5.5176,0;-13.1189,-4.2882,0;-11.3883,-3.2857,0;1.7328,-.0038,0;0,3.0104,0;-12.7549,-2.9217,0;-11.7523,-4.6523,0;-12.2536,-3.787,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-15.327,-8.4565,0;-15.8282,-7.5912,0;-16.0102,-8.2745,0;-1.4822,-.4364,0;-1.9834,.4289,0;-14.9629,-7.0899,0;-14.4617,-7.9552,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-14.0976,-6.5887,0;-13.5964,-7.454,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-13.2323,-6.0874,0;-12.7311,-6.9527,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-12.367,-5.5862,0;-11.8658,-6.4515,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-11.0005,-5.9502,0;2.1662,.2456,0;-.433,3.2604,0;-13.2549,-2.9224,0;

Duplicates ChEBI188510

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188510.sdf

Formula	C₂₃H₄₀O₆S
MW	444.63
InChIKey	QULBNEORQUDTJJ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	21
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	7.3904
PSA	112.44
MR	123.987
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.63962
PM7_Total_Energy_ev	-5315.68751
PM7_Electronic_Energy_ev	-51384.13239
PM7_Dipole_Debye	6.39203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	430.31
PM7_COSMO_Volue_cubic_ang	587.46
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	2.4690442249892657
OPENEYE_Name	[(1~{S})-12-(3,5-dihydroxyphenyl)-1-pentyl-dodecyl] hydrogen sulfate
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCC(CCCCC)OS(=O)(=O)O
Canonical_SMILES	CCCCC[C@H](OS(=O)(=O)O)CCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C23H40O6S/c1-2-3-11-15-23(29-30(26,27)28)16-13-10-8-6-4-5-7-9-12-14-20-17-21(24)19-22(25)18-20/h17-19,23-25H,2-16H2,1H3,(H,26,27,28)/f/h26H
InChI_3D	1S/C23H40O6S/c1-2-3-11-15-23(29-30(26,27)28)16-13-10-8-6-4-5-7-9-12-14-20-17-21(24)19-22(25)18-20/h17-19,23-25H,2-16H2,1H3,(H,26,27,28)/t23-/m0/s1
AuxInfo	1/1/N:7,9,11,15,14,16,13,17,12,18,19,10,20,8,21,22,1,2,3,4,5,6,23,26,27,24,25,28,29,30/E:(17,18)(21,22)(24,25)(26,27,28)/F:7,9,11,15,14,16,13,17,12,18,19,10,20,8,21,22,1,2,3,4,5,6,23,26,27,28,24,25,29,30/E:(17,18)(21,22)(24,25)(27,28)/CRV:30.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s11;s18;s19;s20;s21s22;;;s5;s6;;s23;d24d25s28s29;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-15.5776,-8.0238,0;-1.7328,-.0038,0;-14.7123,-7.5226,0;-2.5981,-.505,0;-13.847,-7.0213,0;-3.4634,-1.0063,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;-7.7899,-3.5125,0;-8.6552,-4.0138,0;-12.9817,-6.5201,0;-9.5205,-4.5151,0;-12.1164,-6.0188,0;-10.3858,-5.0163,0;-11.2511,-5.5176,0;-13.1189,-4.2882,0;-11.3883,-3.2857,0;1.7328,-.0038,0;0,3.0104,0;-12.7549,-2.9217,0;-11.7523,-4.6523,0;-12.2536,-3.787,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-15.327,-8.4565,0;-15.8282,-7.5912,0;-16.0102,-8.2745,0;-1.4822,-.4364,0;-1.9834,.4289,0;-14.9629,-7.0899,0;-14.4617,-7.9552,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-14.0976,-6.5887,0;-13.5964,-7.454,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-13.2323,-6.0874,0;-12.7311,-6.9527,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-12.367,-5.5862,0;-11.8658,-6.4515,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-11.0005,-5.9502,0;2.1662,.2456,0;-.433,3.2604,0;-13.2549,-2.9224,0;
Duplicates	ChEBI188510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188510.sdf