CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190975_s0 (104841)

Formula C₂₁H₄₁O₁₈P₃S

MW 706.53

InChIKey FZZNMUSLSNXAOR-LHKFRVHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 18

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.06

logP 0.8729

PSA 348.07

MR 149.648

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1015.5235

PM7_Total_Energy_ev -9161.79526

PM7_Electronic_Energy_ev -93301.62167

PM7_Dipole_Debye 9.30491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 570.27

PM7_COSMO_Volue_cubic_ang 754.74

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.1957821733821734

OPENEYE_Name [(2~{S})-2,3-di(hexanoyloxy)propyl]sulfanyl-[(1~{R},2~{S},3~{R},4~{R},5~{R},6~{R})-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphinic acid

SMILES C(=O)(CCCCC)OCC(CSP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)O[C@H](CS[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)COC(=O)CCCCC

InChI 1/C21H41O18P3S/c1-3-5-7-9-14(22)35-11-13(36-15(23)10-8-6-4-2)12-43-42(33,34)39-19-16(24)17(25)20(37-40(27,28)29)21(18(19)26)38-41(30,31)32/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32)/f/h27-28,30-31,33H

InChI_3D 1S/C21H41O18P3S/c1-3-5-7-9-14(22)35-11-13(36-15(23)10-8-6-4-2)12-43-42(33,34)39-19-16(24)17(25)20(37-40(27,28)29)21(18(19)26)38-41(30,31)32/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32)/t13-,16-,17+,18-,19+,20+,21+/m0/s1

AuxInfo 1/1/N:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,27,28,29,24,30,31,25,32,33,26,34,35,36,37,38,39,40,41,42,43/E:(27,28,29)(30,31,32)(33,34)/F:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,27,28,29,30,31,24,32,33,25,34,26,35,36,37,38,39,40,41,42,43/E:(27,28)(30,31)/rA:84cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;;;s1;s2;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d1;d2;;;;s3;s4;s5;;;;;;s1s19;s2s21;s7;s8;s6;d24s30s31s37;d25s32s33s38;d26s34s39;s20s42;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s28;s29;s30;s31;s32;s33;s34;/rC:2.9343,-4.724,0;4.9826,-2.706,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7625,-3.0094,0;9.9074,-1.8425,0;1.9949,-4.3811,0;5.9675,-2.5333,0;-.8232,-3.3523,0;8.9225,-2.0152,0;1.0555,-4.0382,0;6.9525,-2.3606,0;.1162,-3.6952,0;7.9375,-2.1879,0;3.5282,-3.097,0;3.1828,-1.1271,0;3.3555,-2.112,0;3.107,-5.709,0;4.6396,-3.6454,0;-4.5592,.8443,0;-2.4161,4.8783,0;2.6648,1.8279,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;3.8224,1.0156,0;3.7009,-4.082,0;4.3405,-1.9393,0;-2.5903,1.1954,0;-1.1275,3.3488,0;1.8525,.6702,0;-3.5748,1.0198,0;-1.7718,4.1135,0;2.8375,.8429,0;3.0101,-.1421,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;-1.934,-3.4791,0;-1.5911,-2.5397,0;-2.2322,-2.8379,0;9.9938,-2.335,0;9.8211,-1.35,0;10.3999,-1.7562,0;1.8234,-4.8508,0;2.1664,-3.9114,0;6.0539,-3.0258,0;5.8812,-2.0408,0;-.6517,-2.8826,0;-.9946,-3.822,0;8.8361,-1.5227,0;9.0088,-2.5077,0;.8841,-4.5079,0;1.227,-3.5685,0;7.0389,-2.8531,0;6.8662,-1.8681,0;.2876,-3.2256,0;-.0553,-4.1649,0;7.8511,-1.6954,0;8.0238,-2.6804,0;3.0357,-3.1834,0;4.0207,-3.0107,0;2.6904,-1.2134,0;3.6753,-1.0407,0;2.863,-2.1984,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.9652,3.2297,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;3.9939,1.4853,0;

Duplicates ChEBI190975_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190975_s0.sdf

Formula	C₂₁H₄₁O₁₈P₃S
MW	706.53
InChIKey	FZZNMUSLSNXAOR-LHKFRVHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	18
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.06
logP	0.8729
PSA	348.07
MR	149.648
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1015.5235
PM7_Total_Energy_ev	-9161.79526
PM7_Electronic_Energy_ev	-93301.62167
PM7_Dipole_Debye	9.30491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	570.27
PM7_COSMO_Volue_cubic_ang	754.74
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.1957821733821734
OPENEYE_Name	[(2~{S})-2,3-di(hexanoyloxy)propyl]sulfanyl-[(1~{R},2~{S},3~{R},4~{R},5~{R},6~{R})-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphinic acid
SMILES	C(=O)(CCCCC)OCC(CSP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)O[C@H](CS[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)COC(=O)CCCCC
InChI	1/C21H41O18P3S/c1-3-5-7-9-14(22)35-11-13(36-15(23)10-8-6-4-2)12-43-42(33,34)39-19-16(24)17(25)20(37-40(27,28)29)21(18(19)26)38-41(30,31)32/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32)/f/h27-28,30-31,33H
InChI_3D	1S/C21H41O18P3S/c1-3-5-7-9-14(22)35-11-13(36-15(23)10-8-6-4-2)12-43-42(33,34)39-19-16(24)17(25)20(37-40(27,28)29)21(18(19)26)38-41(30,31)32/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32)/t13-,16-,17+,18-,19+,20+,21+/m0/s1
AuxInfo	1/1/N:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,27,28,29,24,30,31,25,32,33,26,34,35,36,37,38,39,40,41,42,43/E:(27,28,29)(30,31,32)(33,34)/F:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,27,28,29,30,31,24,32,33,25,34,26,35,36,37,38,39,40,41,42,43/E:(27,28)(30,31)/rA:84cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;;;s1;s2;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d1;d2;;;;s3;s4;s5;;;;;;s1s19;s2s21;s7;s8;s6;d24s30s31s37;d25s32s33s38;d26s34s39;s20s42;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s28;s29;s30;s31;s32;s33;s34;/rC:2.9343,-4.724,0;4.9826,-2.706,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7625,-3.0094,0;9.9074,-1.8425,0;1.9949,-4.3811,0;5.9675,-2.5333,0;-.8232,-3.3523,0;8.9225,-2.0152,0;1.0555,-4.0382,0;6.9525,-2.3606,0;.1162,-3.6952,0;7.9375,-2.1879,0;3.5282,-3.097,0;3.1828,-1.1271,0;3.3555,-2.112,0;3.107,-5.709,0;4.6396,-3.6454,0;-4.5592,.8443,0;-2.4161,4.8783,0;2.6648,1.8279,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;3.8224,1.0156,0;3.7009,-4.082,0;4.3405,-1.9393,0;-2.5903,1.1954,0;-1.1275,3.3488,0;1.8525,.6702,0;-3.5748,1.0198,0;-1.7718,4.1135,0;2.8375,.8429,0;3.0101,-.1421,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;-1.934,-3.4791,0;-1.5911,-2.5397,0;-2.2322,-2.8379,0;9.9938,-2.335,0;9.8211,-1.35,0;10.3999,-1.7562,0;1.8234,-4.8508,0;2.1664,-3.9114,0;6.0539,-3.0258,0;5.8812,-2.0408,0;-.6517,-2.8826,0;-.9946,-3.822,0;8.8361,-1.5227,0;9.0088,-2.5077,0;.8841,-4.5079,0;1.227,-3.5685,0;7.0389,-2.8531,0;6.8662,-1.8681,0;.2876,-3.2256,0;-.0553,-4.1649,0;7.8511,-1.6954,0;8.0238,-2.6804,0;3.0357,-3.1834,0;4.0207,-3.0107,0;2.6904,-1.2134,0;3.6753,-1.0407,0;2.863,-2.1984,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.9652,3.2297,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;3.9939,1.4853,0;
Duplicates	ChEBI190975_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190975_s0.sdf