CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183922_s0_p7 (98668)

Formula C₂₇H₅₄NO₁₂P

MW 615.7

InChIKey UISOORRILGPHLE-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 96

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 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.37

logP 0.8687

PSA 218.86

MR 154.023

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -644.85245

PM7_Total_Energy_ev -7954.51823

PM7_Electronic_Energy_ev -89956.93514

PM7_Dipole_Debye 19.06864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 548.75

PM7_COSMO_Volue_cubic_ang 777.38

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.1532730452160878

OPENEYE_Name [(2~{R})-3-hexadecanoyloxy-2-hydroxy-propyl] 2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ammonio]ethyl phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH2+]C1C(C(C(C(O1)CO)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[NH2+][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/h28H

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)/p+1/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:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:3.6849,11.6547,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;15.9821,10.3211,0;4.0306,12.593,0;-1.4725,3.1448,0;15.0438,10.6668,0;4.3763,13.5313,0;14.1054,11.0125,0;4.722,14.4697,0;13.1671,11.3583,0;5.6604,14.124,0;12.2287,11.704,0;6.5987,13.7783,0;11.2904,12.0497,0;7.537,13.4325,0;10.3521,12.3954,0;8.4754,13.0868,0;9.4137,12.7411,0;1.5589,3.3794,0;1.9046,4.3177,0;3.9789,9.9478,0;3.2875,8.0711,0;3.6332,9.0094,0;1.2132,2.441,0;2.6994,11.4849,0;3.5344,5.8487,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;4.5716,8.6637,0;1.6577,6.5401,0;4.3246,10.8861,0;2.2504,5.2561,0;2.9418,7.1327,0;2.5961,6.1944,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;16.1549,10.7903,0;15.8092,9.852,0;16.4513,10.1483,0;3.5614,12.7659,0;4.4998,12.4201,0;-1.9417,2.9719,0;-1.0033,3.3177,0;14.8709,10.1977,0;15.2166,11.136,0;3.9071,13.7042,0;4.8455,13.3585,0;13.9326,10.5434,0;14.2783,11.4817,0;4.8949,14.9389,0;4.2528,14.6425,0;12.9942,10.8891,0;13.3399,11.8274,0;5.8332,14.5931,0;5.4875,13.6548,0;12.0559,11.2348,0;12.4016,12.1731,0;6.7715,14.2474,0;6.4258,13.3091,0;11.1175,11.5805,0;11.4632,12.5189,0;7.7099,13.9017,0;7.3642,12.9634,0;10.1792,11.9262,0;10.5249,12.8646,0;8.6482,13.556,0;8.3025,12.6177,0;9.2409,12.2719,0;9.5866,13.2103,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;2.3738,4.1449,0;3.5098,10.1206,0;4.4481,9.7749,0;3.7567,7.8982,0;2.8183,8.2439,0;3.164,9.1823,0;.744,2.6139,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;4.9558,8.9836,0;1.6824,2.2682,0;

Duplicates ChEBI183922_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p7.sdf

Formula	C₂₇H₅₄NO₁₂P
MW	615.7
InChIKey	UISOORRILGPHLE-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	96
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	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.37
logP	0.8687
PSA	218.86
MR	154.023
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-644.85245
PM7_Total_Energy_ev	-7954.51823
PM7_Electronic_Energy_ev	-89956.93514
PM7_Dipole_Debye	19.06864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	548.75
PM7_COSMO_Volue_cubic_ang	777.38
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.1532730452160878
OPENEYE_Name	[(2~{R})-3-hexadecanoyloxy-2-hydroxy-propyl] 2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ammonio]ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH2+]C1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[NH2+][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/h28H
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)/p+1/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:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:3.6849,11.6547,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;15.9821,10.3211,0;4.0306,12.593,0;-1.4725,3.1448,0;15.0438,10.6668,0;4.3763,13.5313,0;14.1054,11.0125,0;4.722,14.4697,0;13.1671,11.3583,0;5.6604,14.124,0;12.2287,11.704,0;6.5987,13.7783,0;11.2904,12.0497,0;7.537,13.4325,0;10.3521,12.3954,0;8.4754,13.0868,0;9.4137,12.7411,0;1.5589,3.3794,0;1.9046,4.3177,0;3.9789,9.9478,0;3.2875,8.0711,0;3.6332,9.0094,0;1.2132,2.441,0;2.6994,11.4849,0;3.5344,5.8487,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;4.5716,8.6637,0;1.6577,6.5401,0;4.3246,10.8861,0;2.2504,5.2561,0;2.9418,7.1327,0;2.5961,6.1944,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;16.1549,10.7903,0;15.8092,9.852,0;16.4513,10.1483,0;3.5614,12.7659,0;4.4998,12.4201,0;-1.9417,2.9719,0;-1.0033,3.3177,0;14.8709,10.1977,0;15.2166,11.136,0;3.9071,13.7042,0;4.8455,13.3585,0;13.9326,10.5434,0;14.2783,11.4817,0;4.8949,14.9389,0;4.2528,14.6425,0;12.9942,10.8891,0;13.3399,11.8274,0;5.8332,14.5931,0;5.4875,13.6548,0;12.0559,11.2348,0;12.4016,12.1731,0;6.7715,14.2474,0;6.4258,13.3091,0;11.1175,11.5805,0;11.4632,12.5189,0;7.7099,13.9017,0;7.3642,12.9634,0;10.1792,11.9262,0;10.5249,12.8646,0;8.6482,13.556,0;8.3025,12.6177,0;9.2409,12.2719,0;9.5866,13.2103,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;2.3738,4.1449,0;3.5098,10.1206,0;4.4481,9.7749,0;3.7567,7.8982,0;2.8183,8.2439,0;3.164,9.1823,0;.744,2.6139,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;4.9558,8.9836,0;1.6824,2.2682,0;
Duplicates	ChEBI183922_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183922_s0_p7.sdf