CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178295_s0_p0 (94426)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey BDBWTXAMHDRPJP-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.83

logP 10.5825

PSA 144.19

MR 191.965

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.15581

PM7_Total_Energy_ev -8096.82422

PM7_Electronic_Energy_ev -98030.24878

PM7_Dipole_Debye 4.60314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 667.98

PM7_COSMO_Volue_cubic_ang 969.98

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.900648339564548

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxy-propyl] (~{Z})-hexadec-5-enoate

SMILES C(=CCCCCCCCCCC)CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CCCCCCCCCCC

InChI 1/C36H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,34H,3-19,21,23-33,37H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,34H,3-19,21,23-33,37H2,1-2H3,(H,40,41)/b22-20-/t34-/m1/s1

AuxInfo 1/1/N:5,6,11,12,16,17,20,21,24,25,26,28,22,30,18,31,14,29,8,2,27,1,23,7,19,13,15,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,16,17,20,21,24,25,26,28,22,30,18,31,14,29,8,2,27,1,23,7,19,13,15,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;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;s37;s37;s41;/rC:;-.5,-.866,0;-2,3.4641,0;-.7679,6.0622,0;4.5,-9.5263,0;11.3564,13.0622,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;.0981,6.5622,0;4,-8.6603,0;10.4904,12.5622,0;-1,1.7321,0;.5,-2.5981,0;.9641,7.0622,0;3.5,-7.7942,0;9.6244,12.0622,0;1,-3.4641,0;1.8301,7.5622,0;3,-6.9282,0;8.7583,11.5622,0;1.5,-4.3301,0;2.6962,8.0622,0;2.5,-6.0622,0;7.8923,11.0622,0;2,-5.1962,0;3.5622,8.5622,0;7.0263,10.5622,0;4.4282,9.0622,0;6.1603,10.0622,0;5.2942,9.5622,0;-1.4019,10.1603,0;-2.268,9.6603,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-.5359,10.6603,0;-3,3.4641,0;-.7679,5.0622,0;-4.5,9.5263,0;-4.866,8.1603,0;-1.5,4.3301,0;-1.634,6.5622,0;-3.134,9.1603,0;-3.5,7.7942,0;-4,8.6603,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;11.6064,12.6292,0;11.1064,13.4952,0;11.7894,13.3122,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;.3481,6.1292,0;-.1519,6.9952,0;3.567,-8.9103,0;4.433,-8.4103,0;10.2404,12.9952,0;10.7404,12.1292,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.2141,6.6292,0;.7141,7.4952,0;3.067,-8.0442,0;3.933,-7.5442,0;9.3744,12.4952,0;9.8744,11.6292,0;1.433,-3.2141,0;.567,-3.7141,0;2.0801,7.1292,0;1.5801,7.9952,0;2.567,-7.1782,0;3.433,-6.6782,0;8.5083,11.9952,0;9.0083,11.1292,0;1.933,-4.0801,0;1.067,-4.5801,0;2.9462,7.6292,0;2.4462,8.4952,0;2.067,-6.3122,0;2.933,-5.8122,0;7.6423,11.4952,0;8.1423,10.6292,0;2.433,-4.9462,0;1.567,-5.4462,0;3.8122,8.1292,0;3.3122,8.9952,0;6.7763,10.9952,0;7.2763,10.1292,0;4.6782,8.6292,0;4.1782,9.4952,0;5.9103,10.4952,0;6.4103,9.6292,0;5.5442,9.1292,0;5.0442,9.9952,0;-1.1519,9.7272,0;-1.6519,10.5933,0;-2.518,10.0933,0;-2.018,9.2272,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-.1029,10.4103,0;-.5359,11.1603,0;-5.299,8.4103,0;

Duplicates ChEBI178295_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178295_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178295_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178295_s0_p0.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	BDBWTXAMHDRPJP-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.83
logP	10.5825
PSA	144.19
MR	191.965
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.15581
PM7_Total_Energy_ev	-8096.82422
PM7_Electronic_Energy_ev	-98030.24878
PM7_Dipole_Debye	4.60314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	667.98
PM7_COSMO_Volue_cubic_ang	969.98
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.900648339564548
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxy-propyl] (~{Z})-hexadec-5-enoate
SMILES	C(=CCCCCCCCCCC)CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CCCCCCCCCCC
InChI	1/C36H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,34H,3-19,21,23-33,37H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,34H,3-19,21,23-33,37H2,1-2H3,(H,40,41)/b22-20-/t34-/m1/s1
AuxInfo	1/1/N:5,6,11,12,16,17,20,21,24,25,26,28,22,30,18,31,14,29,8,2,27,1,23,7,19,13,15,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,16,17,20,21,24,25,26,28,22,30,18,31,14,29,8,2,27,1,23,7,19,13,15,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;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;s37;s37;s41;/rC:;-.5,-.866,0;-2,3.4641,0;-.7679,6.0622,0;4.5,-9.5263,0;11.3564,13.0622,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;.0981,6.5622,0;4,-8.6603,0;10.4904,12.5622,0;-1,1.7321,0;.5,-2.5981,0;.9641,7.0622,0;3.5,-7.7942,0;9.6244,12.0622,0;1,-3.4641,0;1.8301,7.5622,0;3,-6.9282,0;8.7583,11.5622,0;1.5,-4.3301,0;2.6962,8.0622,0;2.5,-6.0622,0;7.8923,11.0622,0;2,-5.1962,0;3.5622,8.5622,0;7.0263,10.5622,0;4.4282,9.0622,0;6.1603,10.0622,0;5.2942,9.5622,0;-1.4019,10.1603,0;-2.268,9.6603,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-.5359,10.6603,0;-3,3.4641,0;-.7679,5.0622,0;-4.5,9.5263,0;-4.866,8.1603,0;-1.5,4.3301,0;-1.634,6.5622,0;-3.134,9.1603,0;-3.5,7.7942,0;-4,8.6603,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;11.6064,12.6292,0;11.1064,13.4952,0;11.7894,13.3122,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;.3481,6.1292,0;-.1519,6.9952,0;3.567,-8.9103,0;4.433,-8.4103,0;10.2404,12.9952,0;10.7404,12.1292,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.2141,6.6292,0;.7141,7.4952,0;3.067,-8.0442,0;3.933,-7.5442,0;9.3744,12.4952,0;9.8744,11.6292,0;1.433,-3.2141,0;.567,-3.7141,0;2.0801,7.1292,0;1.5801,7.9952,0;2.567,-7.1782,0;3.433,-6.6782,0;8.5083,11.9952,0;9.0083,11.1292,0;1.933,-4.0801,0;1.067,-4.5801,0;2.9462,7.6292,0;2.4462,8.4952,0;2.067,-6.3122,0;2.933,-5.8122,0;7.6423,11.4952,0;8.1423,10.6292,0;2.433,-4.9462,0;1.567,-5.4462,0;3.8122,8.1292,0;3.3122,8.9952,0;6.7763,10.9952,0;7.2763,10.1292,0;4.6782,8.6292,0;4.1782,9.4952,0;5.9103,10.4952,0;6.4103,9.6292,0;5.5442,9.1292,0;5.0442,9.9952,0;-1.1519,9.7272,0;-1.6519,10.5933,0;-2.518,10.0933,0;-2.018,9.2272,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-.1029,10.4103,0;-.5359,11.1603,0;-5.299,8.4103,0;
Duplicates	ChEBI178295_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178295_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178295_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178295_s0_p0.sdf