CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185153_s0_p0 (99812)

Formula C₃₉H₇₈NO₈P

MW 720.02

InChIKey UGUDKKDFZAUPSB-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 41

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.27

logP 11.0992

PSA 121.41

MR 207.048

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.51424

PM7_Total_Energy_ev -8574.1062

PM7_Electronic_Energy_ev -112221.78023

PM7_Dipole_Debye 3.4606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 675.06

PM7_COSMO_Volue_cubic_ang 1063.05

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.581999067949489

OPENEYE_Name [(2~{S})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCN(C)C)O

InChI 1/C39H78NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H78NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m0/s1

AuxInfo 1/1/N:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,32,34,33,31,28,27,23,24,19,20,15,16,11,12,7,8,35,36,37,38,39,1,2,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,32,34,33,31,28,27,23,24,19,20,15,16,11,12,7,8,35,36,37,38,39,1,2,40,41,42,44,43,45,47,48,46,49/E:(3,4)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s30;s31;s32s33;;s35;;;s37s38;s5s6s35;d1;d2;;;s1s37;s2s39;s36;s38;d43s44s47s48;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s38;s39;s44;/rC:;-1.2321,2.5981,0;-12.4904,9.0981,0;-8.5,-14.7224,0;-2.3301,6.6962,0;-1.4641,8.1962,0;-.5,-.866,0;-2.0981,3.0981,0;-11.6244,8.5981,0;-8,-13.8564,0;-1,-1.7321,0;-2.9641,3.5981,0;-10.7583,8.0981,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-9.8923,7.5981,0;-7,-12.1244,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.0263,7.0981,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-8.1603,6.5981,0;-6,-10.3923,0;-3,-5.1962,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;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;-12.7404,8.6651,0;-12.2404,9.5311,0;-12.9234,9.3481,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-2.0801,6.2631,0;-2.5801,7.1292,0;-2.7631,6.4462,0;-.9641,8.1962,0;-1.9641,8.1962,0;-1.4641,8.6962,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-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;-10.5083,8.5311,0;-11.0083,7.6651,0;-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;-9.6423,8.0311,0;-10.1423,7.1651,0;-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;-8.7763,7.5311,0;-9.2763,6.6651,0;-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;-7.9103,7.0311,0;-8.4103,6.1651,0;-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;-7.0442,6.5311,0;-7.5442,5.6651,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-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;-.8481,6.2631,0;-.3481,7.1292,0;.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;.933,2.3481,0;3.299,4.9462,0;

Duplicates ChEBI185153_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185153_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185153_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185153_s0_p0.sdf

Formula	C₃₉H₇₈NO₈P
MW	720.02
InChIKey	UGUDKKDFZAUPSB-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	41
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.27
logP	11.0992
PSA	121.41
MR	207.048
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.51424
PM7_Total_Energy_ev	-8574.1062
PM7_Electronic_Energy_ev	-112221.78023
PM7_Dipole_Debye	3.4606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	675.06
PM7_COSMO_Volue_cubic_ang	1063.05
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.581999067949489
OPENEYE_Name	[(2~{S})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCN(C)C)O
InChI	1/C39H78NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H78NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m0/s1
AuxInfo	1/1/N:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,32,34,33,31,28,27,23,24,19,20,15,16,11,12,7,8,35,36,37,38,39,1,2,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,32,34,33,31,28,27,23,24,19,20,15,16,11,12,7,8,35,36,37,38,39,1,2,40,41,42,44,43,45,47,48,46,49/E:(3,4)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s30;s31;s32s33;;s35;;;s37s38;s5s6s35;d1;d2;;;s1s37;s2s39;s36;s38;d43s44s47s48;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s38;s39;s44;/rC:;-1.2321,2.5981,0;-12.4904,9.0981,0;-8.5,-14.7224,0;-2.3301,6.6962,0;-1.4641,8.1962,0;-.5,-.866,0;-2.0981,3.0981,0;-11.6244,8.5981,0;-8,-13.8564,0;-1,-1.7321,0;-2.9641,3.5981,0;-10.7583,8.0981,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-9.8923,7.5981,0;-7,-12.1244,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.0263,7.0981,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-8.1603,6.5981,0;-6,-10.3923,0;-3,-5.1962,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;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;-12.7404,8.6651,0;-12.2404,9.5311,0;-12.9234,9.3481,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-2.0801,6.2631,0;-2.5801,7.1292,0;-2.7631,6.4462,0;-.9641,8.1962,0;-1.9641,8.1962,0;-1.4641,8.6962,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-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;-10.5083,8.5311,0;-11.0083,7.6651,0;-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;-9.6423,8.0311,0;-10.1423,7.1651,0;-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;-8.7763,7.5311,0;-9.2763,6.6651,0;-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;-7.9103,7.0311,0;-8.4103,6.1651,0;-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;-7.0442,6.5311,0;-7.5442,5.6651,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-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;-.8481,6.2631,0;-.3481,7.1292,0;.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;.933,2.3481,0;3.299,4.9462,0;
Duplicates	ChEBI185153_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185153_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185153_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185153_s0_p0.sdf