CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188263_s0_p0 (102613)

Formula C₃₉H₇₆NO₁₀P

MW 750

InChIKey BURSBPUKIKFQEZ-BPGVPZAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 43

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.42

logP 11.0399

PSA 181.49

MR 208.632

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -651.84485

PM7_Total_Energy_ev -9138.43348

PM7_Electronic_Energy_ev -108127.07155

PM7_Dipole_Debye 3.55061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 788.11

PM7_COSMO_Volue_cubic_ang 1035.59

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 3.0166583254889656

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-octadecanoyloxy-2-pentadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C39H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35-36H,3-34,40H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H

InChI_3D 1S/C39H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35-36H,3-34,40H2,1-2H3,(H,43,44)(H,45,46)/t35-,36+/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,31,34,33,30,27,26,22,23,18,19,14,15,10,11,6,7,36,37,35,39,38,1,2,3,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,31,34,33,30,27,26,22,23,18,19,14,15,10,11,6,7,36,37,35,39,38,1,2,3,40,41,42,45,43,46,44,47,50,49,48,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;s29;s30;s32s33;;;;s3s35;s36s37;s38;d1;d2;d3;;s3;;s1s36;s2s39;s35;s37;d44s46s49s50;s4;s4;s4;s5;s5;s5;s6;s6;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s45;s46;/rC:;-1.2321,2.5981,0;-1.0981,5.8301,0;-13.3564,9.5981,0;-8.5,-14.7224,0;-.5,-.866,0;-2.0981,3.0981,0;-12.4904,9.0981,0;-8,-13.8564,0;-1,-1.7321,0;-2.9641,3.5981,0;-11.6244,8.5981,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-10.7583,8.0981,0;-7,-12.1244,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.8923,7.5981,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-9.0263,7.0981,0;-6,-10.3923,0;-3,-5.1962,0;-6.4282,5.5981,0;-8.1603,6.5981,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;3.299,4.9462,0;

Duplicates ChEBI188263_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188263_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188263_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188263_s0_p0.sdf

Formula	C₃₉H₇₆NO₁₀P
MW	750
InChIKey	BURSBPUKIKFQEZ-BPGVPZAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	43
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.42
logP	11.0399
PSA	181.49
MR	208.632
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-651.84485
PM7_Total_Energy_ev	-9138.43348
PM7_Electronic_Energy_ev	-108127.07155
PM7_Dipole_Debye	3.55061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	788.11
PM7_COSMO_Volue_cubic_ang	1035.59
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	3.0166583254889656
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-octadecanoyloxy-2-pentadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C39H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35-36H,3-34,40H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H
InChI_3D	1S/C39H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35-36H,3-34,40H2,1-2H3,(H,43,44)(H,45,46)/t35-,36+/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,31,34,33,30,27,26,22,23,18,19,14,15,10,11,6,7,36,37,35,39,38,1,2,3,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,31,34,33,30,27,26,22,23,18,19,14,15,10,11,6,7,36,37,35,39,38,1,2,3,40,41,42,45,43,46,44,47,50,49,48,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;s29;s30;s32s33;;;;s3s35;s36s37;s38;d1;d2;d3;;s3;;s1s36;s2s39;s35;s37;d44s46s49s50;s4;s4;s4;s5;s5;s5;s6;s6;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s45;s46;/rC:;-1.2321,2.5981,0;-1.0981,5.8301,0;-13.3564,9.5981,0;-8.5,-14.7224,0;-.5,-.866,0;-2.0981,3.0981,0;-12.4904,9.0981,0;-8,-13.8564,0;-1,-1.7321,0;-2.9641,3.5981,0;-11.6244,8.5981,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-10.7583,8.0981,0;-7,-12.1244,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.8923,7.5981,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-9.0263,7.0981,0;-6,-10.3923,0;-3,-5.1962,0;-6.4282,5.5981,0;-8.1603,6.5981,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;3.299,4.9462,0;
Duplicates	ChEBI188263_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188263_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188263_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188263_s0_p0.sdf