CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17507_p7 (6425)

Formula C₂₄H₄₇NO₁₀S

MW 541.7

InChIKey UIEYIJKBVSNMMH-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 25

Unbranched_Chain 15

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.96

logP 1.9395

PSA 199

MR 137.297

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.96175

PM7_Total_Energy_ev -6899.22417

PM7_Electronic_Energy_ev -73062.15555

PM7_Dipole_Debye 9.23454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 496.24

PM7_COSMO_Volue_cubic_ang 682.46

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 9.883

PM7_Global_Hardness_ev 4.9415

PM7_Global_Softness_ev 0.20236770211474248

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.235375

PM7_Electrophilicity_ev 2.3825514772842253

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E},2~{S},3~{R})-2-azaniumyl-3-hydroxy-octadec-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate

SMILES C(=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)[O-])O)O)O)[NH3+])O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)[NH3+])O

InChI 1/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/f/h25H

InChI_3D 1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1

AuxInfo 1/1/N:8,11,13,15,17,19,21,20,18,16,14,12,9,1,2,22,10,24,23,6,4,3,5,7,25,32,30,29,31,26,27,33,34,35,28,36/E:(30,31,32)/F:m/E:m/CRV:36.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s2;s22s23;s24;;;s6s7;s3;s4;s5;s23;;s7s22;s10;d26d27s33s35;s1;s2;s3;s4;s5;s6;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;s24;s25;s25;s29;s30;s31;s32;s25;/rC:3.5816,6.3642,0;2.5961,6.1944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.0758,18.5626,0;3.9273,7.3025,0;-1.4725,3.1448,0;7.7301,17.6243,0;4.273,8.2409,0;7.3844,16.6859,0;4.6187,9.1792,0;7.0387,15.7476,0;4.9644,10.1175,0;6.693,14.8092,0;5.3101,11.0559,0;6.3473,13.8709,0;5.6558,11.9942,0;6.0016,12.9326,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;2.843,3.972,0;-3.1023,4.6758,0;-1.2256,5.3672,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.312,5.6018,0;-2.5096,5.9598,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.6067,18.7354,0;8.545,18.3897,0;8.2487,19.0318,0;3.4581,7.4754,0;4.3964,7.1297,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.1993,17.4514,0;7.261,17.7971,0;3.8038,8.4137,0;4.7422,8.068,0;7.8536,16.5131,0;6.9152,16.8588,0;4.1495,9.3521,0;5.0879,9.0063,0;7.5079,15.5747,0;6.5695,15.9204,0;4.4952,10.2904,0;5.4336,9.9447,0;7.1622,14.6364,0;6.2238,14.9821,0;4.841,11.2287,0;5.7793,10.883,0;6.8164,13.698,0;5.8781,14.0437,0;5.1867,12.1671,0;6.125,11.8214,0;6.4707,12.7597,0;5.5324,13.1054,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;2.6701,3.5028,0;3.0158,4.4412,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.2271,6.0945,0;3.3122,3.7991,0;

Duplicates ChEBI17507_p7;ChEBI58170

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17507_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17507_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17507_p7.sdf

Formula	C₂₄H₄₇NO₁₀S
MW	541.7
InChIKey	UIEYIJKBVSNMMH-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	25
Unbranched_Chain	15
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.96
logP	1.9395
PSA	199
MR	137.297
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.96175
PM7_Total_Energy_ev	-6899.22417
PM7_Electronic_Energy_ev	-73062.15555
PM7_Dipole_Debye	9.23454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	496.24
PM7_COSMO_Volue_cubic_ang	682.46
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	9.883
PM7_Global_Hardness_ev	4.9415
PM7_Global_Softness_ev	0.20236770211474248
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.235375
PM7_Electrophilicity_ev	2.3825514772842253
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E},2~{S},3~{R})-2-azaniumyl-3-hydroxy-octadec-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate
SMILES	C(=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)[O-])O)O)O)[NH3+])O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)[NH3+])O
InChI	1/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/f/h25H
InChI_3D	1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
AuxInfo	1/1/N:8,11,13,15,17,19,21,20,18,16,14,12,9,1,2,22,10,24,23,6,4,3,5,7,25,32,30,29,31,26,27,33,34,35,28,36/E:(30,31,32)/F:m/E:m/CRV:36.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s2;s22s23;s24;;;s6s7;s3;s4;s5;s23;;s7s22;s10;d26d27s33s35;s1;s2;s3;s4;s5;s6;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;s24;s25;s25;s29;s30;s31;s32;s25;/rC:3.5816,6.3642,0;2.5961,6.1944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.0758,18.5626,0;3.9273,7.3025,0;-1.4725,3.1448,0;7.7301,17.6243,0;4.273,8.2409,0;7.3844,16.6859,0;4.6187,9.1792,0;7.0387,15.7476,0;4.9644,10.1175,0;6.693,14.8092,0;5.3101,11.0559,0;6.3473,13.8709,0;5.6558,11.9942,0;6.0016,12.9326,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;2.843,3.972,0;-3.1023,4.6758,0;-1.2256,5.3672,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.312,5.6018,0;-2.5096,5.9598,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.6067,18.7354,0;8.545,18.3897,0;8.2487,19.0318,0;3.4581,7.4754,0;4.3964,7.1297,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.1993,17.4514,0;7.261,17.7971,0;3.8038,8.4137,0;4.7422,8.068,0;7.8536,16.5131,0;6.9152,16.8588,0;4.1495,9.3521,0;5.0879,9.0063,0;7.5079,15.5747,0;6.5695,15.9204,0;4.4952,10.2904,0;5.4336,9.9447,0;7.1622,14.6364,0;6.2238,14.9821,0;4.841,11.2287,0;5.7793,10.883,0;6.8164,13.698,0;5.8781,14.0437,0;5.1867,12.1671,0;6.125,11.8214,0;6.4707,12.7597,0;5.5324,13.1054,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;2.6701,3.5028,0;3.0158,4.4412,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.2271,6.0945,0;3.3122,3.7991,0;
Duplicates	ChEBI17507_p7;ChEBI58170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17507_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17507_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17507_p7.sdf