CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187562 (101977)

Formula C₃₇H₇₁NO₆S

MW 658.03

InChIKey RIMXVCHDYMWUNB-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 10.42

logP 11.3693

PSA 112.52

MR 194.904

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.99739

PM7_Total_Energy_ev -7640.98879

PM7_Electronic_Energy_ev -86338.68812

PM7_Dipole_Debye 4.48438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 713.28

PM7_COSMO_Volue_cubic_ang 938.96

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.3326410842586545

OPENEYE_Name [(2~{S},3~{R},4~{E},8~{E})-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulfate

SMILES C(=CCCCCCCCCC)CCC=CC(C(COS(=O)(=O)O)N(C(=O)CCCCCCCCCCCCCCCCC)C)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)N([C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)COS(=O)(=O)O)C

InChI 1/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/f/h41H

InChI_3D 1S/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/b24-22+,32-30+/t35-,36+/m0/s1

AuxInfo 1/1/N:7,6,8,14,13,18,17,22,21,26,25,28,23,30,19,32,15,34,33,11,31,2,29,1,27,9,24,10,20,3,16,4,12,35,37,36,5,38,42,39,40,41,43,44,45/E:(41,42,43)/F:7,6,8,14,13,18,17,22,21,26,25,28,23,30,19,32,15,34,33,11,31,2,29,1,27,9,24,10,20,3,16,4,12,35,37,36,5,38,42,39,43,40,41,44,45/E:(42,43)/CRV:45.6/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3s9;s2;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s4;s35s36;s5s8s37;d5;;;s36;;s35;d40d41s43s44;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;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;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;/rC:;-.5,-.866,0;1.2321,1.866,0;1.2321,2.866,0;4.4641,3,0;4,-8.6603,0;12.9641,-11.7224,0;2.9641,2.134,0;-.5,.866,0;.366,1.366,0;0,-1.7321,0;4.9641,2.134,0;3.5,-7.7942,0;12.4641,-10.8564,0;.5,-2.5981,0;5.4641,1.2679,0;3,-6.9282,0;11.9641,-9.9904,0;1,-3.4641,0;5.9641,.4019,0;2.5,-6.0622,0;11.4641,-9.1244,0;1.5,-4.3301,0;6.4641,-.4641,0;2,-5.1962,0;10.9641,-8.2583,0;6.9641,-1.3301,0;10.4641,-7.3923,0;7.4641,-2.1962,0;9.9641,-6.5263,0;7.9641,-3.0622,0;9.4641,-5.6603,0;8.4641,-3.9282,0;8.9641,-4.7942,0;3.8301,4.366,0;2.0981,3.366,0;2.9641,3.866,0;3.4641,3,0;4.9641,3.866,0;5.0622,6.232,0;6.0622,4.5,0;1.5981,4.2321,0;6.4282,5.866,0;4.6962,4.866,0;5.5622,5.366,0;.5,0,0;-1,-.866,0;1.6651,1.616,0;.799,3.116,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;13.3971,-11.4724,0;12.5311,-11.9724,0;13.2141,-12.1554,0;3.3971,1.884,0;2.5311,2.384,0;2.7141,1.701,0;-.75,1.299,0;-.933,.616,0;.116,1.799,0;.616,.933,0;.433,-1.4821,0;-.433,-1.9821,0;5.3971,2.384,0;4.5311,1.884,0;3.067,-8.0442,0;3.933,-7.5442,0;12.0311,-11.1064,0;12.8971,-10.6064,0;.933,-2.3481,0;.067,-2.8481,0;5.8971,1.5179,0;5.0311,1.0179,0;2.567,-7.1782,0;3.433,-6.6782,0;11.5311,-10.2404,0;12.3971,-9.7404,0;1.433,-3.2141,0;.567,-3.7141,0;6.3971,.6519,0;5.5311,.1519,0;2.067,-6.3122,0;2.933,-5.8122,0;11.0311,-9.3744,0;11.8971,-8.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;6.8971,-.2141,0;6.0311,-.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;10.5311,-8.5083,0;11.3971,-8.0083,0;7.3971,-1.0801,0;6.5311,-1.5801,0;10.0311,-7.6423,0;10.8971,-7.1423,0;7.8971,-1.9462,0;7.0311,-2.4462,0;9.5311,-6.7763,0;10.3971,-6.2763,0;8.3971,-2.8122,0;7.5311,-3.3122,0;9.0311,-5.9103,0;9.8971,-5.4103,0;8.8971,-3.6782,0;8.0311,-4.1782,0;8.5311,-5.0442,0;9.3971,-4.5442,0;3.5801,4.799,0;4.0801,3.933,0;2.3481,2.933,0;2.7141,4.299,0;1.0981,4.2321,0;6.4282,6.366,0;

Duplicates ChEBI187562

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187562.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187562.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187562.sdf

Formula	C₃₇H₇₁NO₆S
MW	658.03
InChIKey	RIMXVCHDYMWUNB-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	10.42
logP	11.3693
PSA	112.52
MR	194.904
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.99739
PM7_Total_Energy_ev	-7640.98879
PM7_Electronic_Energy_ev	-86338.68812
PM7_Dipole_Debye	4.48438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	713.28
PM7_COSMO_Volue_cubic_ang	938.96
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.3326410842586545
OPENEYE_Name	[(2~{S},3~{R},4~{E},8~{E})-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulfate
SMILES	C(=CCCCCCCCCC)CCC=CC(C(COS(=O)(=O)O)N(C(=O)CCCCCCCCCCCCCCCCC)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N([C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)COS(=O)(=O)O)C
InChI	1/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/f/h41H
InChI_3D	1S/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/b24-22+,32-30+/t35-,36+/m0/s1
AuxInfo	1/1/N:7,6,8,14,13,18,17,22,21,26,25,28,23,30,19,32,15,34,33,11,31,2,29,1,27,9,24,10,20,3,16,4,12,35,37,36,5,38,42,39,40,41,43,44,45/E:(41,42,43)/F:7,6,8,14,13,18,17,22,21,26,25,28,23,30,19,32,15,34,33,11,31,2,29,1,27,9,24,10,20,3,16,4,12,35,37,36,5,38,42,39,43,40,41,44,45/E:(42,43)/CRV:45.6/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3s9;s2;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s4;s35s36;s5s8s37;d5;;;s36;;s35;d40d41s43s44;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;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;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;/rC:;-.5,-.866,0;1.2321,1.866,0;1.2321,2.866,0;4.4641,3,0;4,-8.6603,0;12.9641,-11.7224,0;2.9641,2.134,0;-.5,.866,0;.366,1.366,0;0,-1.7321,0;4.9641,2.134,0;3.5,-7.7942,0;12.4641,-10.8564,0;.5,-2.5981,0;5.4641,1.2679,0;3,-6.9282,0;11.9641,-9.9904,0;1,-3.4641,0;5.9641,.4019,0;2.5,-6.0622,0;11.4641,-9.1244,0;1.5,-4.3301,0;6.4641,-.4641,0;2,-5.1962,0;10.9641,-8.2583,0;6.9641,-1.3301,0;10.4641,-7.3923,0;7.4641,-2.1962,0;9.9641,-6.5263,0;7.9641,-3.0622,0;9.4641,-5.6603,0;8.4641,-3.9282,0;8.9641,-4.7942,0;3.8301,4.366,0;2.0981,3.366,0;2.9641,3.866,0;3.4641,3,0;4.9641,3.866,0;5.0622,6.232,0;6.0622,4.5,0;1.5981,4.2321,0;6.4282,5.866,0;4.6962,4.866,0;5.5622,5.366,0;.5,0,0;-1,-.866,0;1.6651,1.616,0;.799,3.116,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;13.3971,-11.4724,0;12.5311,-11.9724,0;13.2141,-12.1554,0;3.3971,1.884,0;2.5311,2.384,0;2.7141,1.701,0;-.75,1.299,0;-.933,.616,0;.116,1.799,0;.616,.933,0;.433,-1.4821,0;-.433,-1.9821,0;5.3971,2.384,0;4.5311,1.884,0;3.067,-8.0442,0;3.933,-7.5442,0;12.0311,-11.1064,0;12.8971,-10.6064,0;.933,-2.3481,0;.067,-2.8481,0;5.8971,1.5179,0;5.0311,1.0179,0;2.567,-7.1782,0;3.433,-6.6782,0;11.5311,-10.2404,0;12.3971,-9.7404,0;1.433,-3.2141,0;.567,-3.7141,0;6.3971,.6519,0;5.5311,.1519,0;2.067,-6.3122,0;2.933,-5.8122,0;11.0311,-9.3744,0;11.8971,-8.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;6.8971,-.2141,0;6.0311,-.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;10.5311,-8.5083,0;11.3971,-8.0083,0;7.3971,-1.0801,0;6.5311,-1.5801,0;10.0311,-7.6423,0;10.8971,-7.1423,0;7.8971,-1.9462,0;7.0311,-2.4462,0;9.5311,-6.7763,0;10.3971,-6.2763,0;8.3971,-2.8122,0;7.5311,-3.3122,0;9.0311,-5.9103,0;9.8971,-5.4103,0;8.8971,-3.6782,0;8.0311,-4.1782,0;8.5311,-5.0442,0;9.3971,-4.5442,0;3.5801,4.799,0;4.0801,3.933,0;2.3481,2.933,0;2.7141,4.299,0;1.0981,4.2321,0;6.4282,6.366,0;
Duplicates	ChEBI187562
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187562.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187562.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187562.sdf