CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183922_s0_p0 (98667)

Formula C₂₇H₅₄NO₁₂P

MW 615.7

InChIKey UISOORRILGPHLE-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 95

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.03

logP 2.2858

PSA 214.28

MR 152.765

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -657.73235

PM7_Total_Energy_ev -7955.19736

PM7_Electronic_Energy_ev -89370.52282

PM7_Dipole_Debye 6.54194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 546.61

PM7_COSMO_Volue_cubic_ang 783.43

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.540669108001749

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]ethoxy]phosphoryl]oxy-propyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCNC1C(C(C(C(O1)CO)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCCN[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C27H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)37-19-21(30)20-39-41(35,36)38-17-16-28-27-26(34)25(33)24(32)22(18-29)40-27/h21-22,24-30,32-34H,2-20H2,1H3,(H,35,36)/f/h35H

InChI_3D 1S/C27H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)37-19-21(30)20-39-41(35,36)38-17-16-28-27-26(34)25(33)24(32)22(18-29)40-27/h21-22,24-30,32-34H,2-20H2,1H3,(H,35,36)/t21-,22+,24+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,23,24,9,25,26,27,5,1,3,2,4,6,28,35,36,29,33,32,34,30,37,38,39,40,31,41/E:(35,36)/F:7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,23,24,9,25,26,27,5,1,3,2,4,6,28,35,36,29,33,32,34,37,30,38,39,40,31,41/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s25s26;s6s23;d1;;s5s6;s2;s3;s4;s9;s27;;s1s25;s24;s26;d30s37s39s40;s2;s3;s4;s5;s6;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;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s33;s34;s35;s36;s37;/rC:5.0748,8.6873,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5283,23.4696,0;4.9051,9.6728,0;-1.4725,3.1448,0;2.698,22.4841,0;4.7353,10.6583,0;2.8678,21.4986,0;4.5655,11.6438,0;3.0376,20.5131,0;4.3958,12.6293,0;3.2073,19.5276,0;4.226,13.6147,0;3.3771,18.5422,0;4.0562,14.6002,0;3.5469,17.5567,0;3.8864,15.5857,0;3.7167,16.5712,0;2.1987,2.6108,0;3.1842,2.7806,0;4.4761,7.0621,0;4.8156,5.0911,0;4.6458,6.0766,0;1.2132,2.441,0;6.0132,8.3416,0;5.3249,2.1346,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.6603,5.9068,0;6.1406,3.2899,0;4.3063,8.0475,0;4.1697,2.9504,0;4.9854,4.1056,0;5.1551,3.1201,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.021,23.5545,0;2.0355,23.3847,0;2.4434,23.9623,0;5.3978,9.7577,0;4.4123,9.5879,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2053,22.3992,0;3.1908,22.569,0;5.228,10.7432,0;4.2426,10.5734,0;2.3751,21.4137,0;3.3605,21.5835,0;5.0583,11.7287,0;4.0728,11.5589,0;2.5448,20.4282,0;3.5303,20.598,0;4.8885,12.7141,0;3.903,12.5444,0;2.7146,19.4427,0;3.7001,19.6125,0;4.7187,13.6996,0;3.7332,13.5298,0;2.8844,18.4573,0;3.8699,18.627,0;4.549,14.6851,0;3.5635,14.5153,0;3.0541,17.4718,0;4.0396,17.6416,0;4.3792,15.6706,0;3.3937,15.5008,0;3.2239,16.4863,0;4.2094,16.6561,0;2.1138,3.1036,0;2.2836,2.1181,0;3.2691,2.2878,0;3.0993,3.2733,0;4.9688,7.147,0;3.9833,6.9772,0;4.3229,5.0062,0;5.3083,5.176,0;5.1386,6.1615,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.3405,6.2911,0;6.4605,2.9056,0;

Duplicates ChEBI183922_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p0.sdf

Formula	C₂₇H₅₄NO₁₂P
MW	615.7
InChIKey	UISOORRILGPHLE-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	95
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.03
logP	2.2858
PSA	214.28
MR	152.765
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-657.73235
PM7_Total_Energy_ev	-7955.19736
PM7_Electronic_Energy_ev	-89370.52282
PM7_Dipole_Debye	6.54194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	546.61
PM7_COSMO_Volue_cubic_ang	783.43
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.540669108001749
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]ethoxy]phosphoryl]oxy-propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCNC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCCN[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C27H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)37-19-21(30)20-39-41(35,36)38-17-16-28-27-26(34)25(33)24(32)22(18-29)40-27/h21-22,24-30,32-34H,2-20H2,1H3,(H,35,36)/f/h35H
InChI_3D	1S/C27H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)37-19-21(30)20-39-41(35,36)38-17-16-28-27-26(34)25(33)24(32)22(18-29)40-27/h21-22,24-30,32-34H,2-20H2,1H3,(H,35,36)/t21-,22+,24+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,23,24,9,25,26,27,5,1,3,2,4,6,28,35,36,29,33,32,34,30,37,38,39,40,31,41/E:(35,36)/F:7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,23,24,9,25,26,27,5,1,3,2,4,6,28,35,36,29,33,32,34,37,30,38,39,40,31,41/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s25s26;s6s23;d1;;s5s6;s2;s3;s4;s9;s27;;s1s25;s24;s26;d30s37s39s40;s2;s3;s4;s5;s6;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;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s33;s34;s35;s36;s37;/rC:5.0748,8.6873,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5283,23.4696,0;4.9051,9.6728,0;-1.4725,3.1448,0;2.698,22.4841,0;4.7353,10.6583,0;2.8678,21.4986,0;4.5655,11.6438,0;3.0376,20.5131,0;4.3958,12.6293,0;3.2073,19.5276,0;4.226,13.6147,0;3.3771,18.5422,0;4.0562,14.6002,0;3.5469,17.5567,0;3.8864,15.5857,0;3.7167,16.5712,0;2.1987,2.6108,0;3.1842,2.7806,0;4.4761,7.0621,0;4.8156,5.0911,0;4.6458,6.0766,0;1.2132,2.441,0;6.0132,8.3416,0;5.3249,2.1346,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.6603,5.9068,0;6.1406,3.2899,0;4.3063,8.0475,0;4.1697,2.9504,0;4.9854,4.1056,0;5.1551,3.1201,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.021,23.5545,0;2.0355,23.3847,0;2.4434,23.9623,0;5.3978,9.7577,0;4.4123,9.5879,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2053,22.3992,0;3.1908,22.569,0;5.228,10.7432,0;4.2426,10.5734,0;2.3751,21.4137,0;3.3605,21.5835,0;5.0583,11.7287,0;4.0728,11.5589,0;2.5448,20.4282,0;3.5303,20.598,0;4.8885,12.7141,0;3.903,12.5444,0;2.7146,19.4427,0;3.7001,19.6125,0;4.7187,13.6996,0;3.7332,13.5298,0;2.8844,18.4573,0;3.8699,18.627,0;4.549,14.6851,0;3.5635,14.5153,0;3.0541,17.4718,0;4.0396,17.6416,0;4.3792,15.6706,0;3.3937,15.5008,0;3.2239,16.4863,0;4.2094,16.6561,0;2.1138,3.1036,0;2.2836,2.1181,0;3.2691,2.2878,0;3.0993,3.2733,0;4.9688,7.147,0;3.9833,6.9772,0;4.3229,5.0062,0;5.3083,5.176,0;5.1386,6.1615,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.3405,6.2911,0;6.4605,2.9056,0;
Duplicates	ChEBI183922_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p0.sdf