CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186780_s0_p0 (101268)

Formula C₃₁H₆₀NO₈P

MW 605.79

InChIKey YKTVMHWVXDZXEQ-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 33

Unbranched_Chain 13

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 8.36

logP 8.632

PSA 144.19

MR 167.93

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.00145

PM7_Total_Energy_ev -7347.24287

PM7_Electronic_Energy_ev -86243.05663

PM7_Dipole_Debye 4.74048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 567.95

PM7_COSMO_Volue_cubic_ang 844.07

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 2.6304433871151005

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (~{Z})-tetradec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN)CCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O

InChI 1/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1

AuxInfo 1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,30,31,3,4,32,33,34,35,36,37,39,40,38,41/E:(35,36)/F:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,30,31,3,4,32,33,34,36,35,37,39,40,38,41/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24s25;;s27;;;s29s30;s27;d3;d4;;;s3s29;s4s31;s28;s30;d35s36s39s40;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;s32;s32;s36;/rC:;-.5,-.866,0;6.0981,-9.0263,0;3.5,-7.7942,0;-2,3.4641,0;15.6244,-3.5263,0;-.5,.866,0;0,-1.7321,0;6.9641,-8.5263,0;3,-6.9282,0;-1.5,2.5981,0;14.7583,-4.0263,0;-1,1.7321,0;.5,-2.5981,0;7.8301,-8.0263,0;2.5,-6.0622,0;13.8923,-4.5263,0;1,-3.4641,0;8.6962,-7.5263,0;2,-5.1962,0;13.0263,-5.0263,0;1.5,-4.3301,0;9.5622,-7.0263,0;12.1603,-5.5263,0;10.4282,-6.5263,0;11.2942,-6.0263,0;-.5981,-8.4282,0;-.0981,-9.2942,0;4.366,-9.0263,0;2.634,-10.0263,0;3.5,-9.5263,0;-1.0981,-7.5622,0;6.0981,-10.0263,0;4.5,-7.7942,0;.0359,-11.5263,0;1.4019,-11.8923,0;5.2321,-8.5263,0;3,-8.6603,0;.4019,-10.1603,0;1.768,-10.5263,0;.9019,-11.0263,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;15.8744,-3.9593,0;15.3744,-3.0933,0;16.0574,-3.2763,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;7.2141,-8.9593,0;6.7141,-8.0933,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.933,2.3481,0;-1.067,2.8481,0;14.5083,-3.5933,0;15.0083,-4.4593,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;8.0801,-8.4593,0;7.5801,-7.5933,0;2.933,-5.8122,0;2.067,-6.3122,0;13.6423,-4.0933,0;14.1423,-4.9593,0;.567,-3.7141,0;1.433,-3.2141,0;8.9462,-7.9593,0;8.4462,-7.0933,0;2.433,-4.9462,0;1.567,-5.4462,0;12.7763,-4.5933,0;13.2763,-5.4593,0;1.067,-4.5801,0;1.933,-4.0801,0;9.8122,-7.4593,0;9.3122,-6.5933,0;11.9103,-5.0933,0;12.4103,-5.9593,0;10.6782,-6.9593,0;10.1782,-6.0933,0;11.0442,-5.5933,0;11.5442,-6.4593,0;-.1651,-8.1782,0;-1.0311,-8.6782,0;-.5311,-9.5442,0;.3349,-9.0442,0;4.616,-9.4593,0;4.116,-8.5933,0;2.384,-9.5933,0;2.884,-10.4593,0;3.75,-9.9593,0;-.8481,-7.1292,0;-1.5981,-7.5622,0;1.1519,-12.3253,0;

Duplicates ChEBI186780_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186780_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186780_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186780_s0_p0.sdf

Formula	C₃₁H₆₀NO₈P
MW	605.79
InChIKey	YKTVMHWVXDZXEQ-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	33
Unbranched_Chain	13
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	8.36
logP	8.632
PSA	144.19
MR	167.93
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.00145
PM7_Total_Energy_ev	-7347.24287
PM7_Electronic_Energy_ev	-86243.05663
PM7_Dipole_Debye	4.74048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	567.95
PM7_COSMO_Volue_cubic_ang	844.07
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	2.6304433871151005
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN)CCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1
AuxInfo	1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,30,31,3,4,32,33,34,35,36,37,39,40,38,41/E:(35,36)/F:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,30,31,3,4,32,33,34,36,35,37,39,40,38,41/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24s25;;s27;;;s29s30;s27;d3;d4;;;s3s29;s4s31;s28;s30;d35s36s39s40;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;s32;s32;s36;/rC:;-.5,-.866,0;6.0981,-9.0263,0;3.5,-7.7942,0;-2,3.4641,0;15.6244,-3.5263,0;-.5,.866,0;0,-1.7321,0;6.9641,-8.5263,0;3,-6.9282,0;-1.5,2.5981,0;14.7583,-4.0263,0;-1,1.7321,0;.5,-2.5981,0;7.8301,-8.0263,0;2.5,-6.0622,0;13.8923,-4.5263,0;1,-3.4641,0;8.6962,-7.5263,0;2,-5.1962,0;13.0263,-5.0263,0;1.5,-4.3301,0;9.5622,-7.0263,0;12.1603,-5.5263,0;10.4282,-6.5263,0;11.2942,-6.0263,0;-.5981,-8.4282,0;-.0981,-9.2942,0;4.366,-9.0263,0;2.634,-10.0263,0;3.5,-9.5263,0;-1.0981,-7.5622,0;6.0981,-10.0263,0;4.5,-7.7942,0;.0359,-11.5263,0;1.4019,-11.8923,0;5.2321,-8.5263,0;3,-8.6603,0;.4019,-10.1603,0;1.768,-10.5263,0;.9019,-11.0263,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;15.8744,-3.9593,0;15.3744,-3.0933,0;16.0574,-3.2763,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;7.2141,-8.9593,0;6.7141,-8.0933,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.933,2.3481,0;-1.067,2.8481,0;14.5083,-3.5933,0;15.0083,-4.4593,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;8.0801,-8.4593,0;7.5801,-7.5933,0;2.933,-5.8122,0;2.067,-6.3122,0;13.6423,-4.0933,0;14.1423,-4.9593,0;.567,-3.7141,0;1.433,-3.2141,0;8.9462,-7.9593,0;8.4462,-7.0933,0;2.433,-4.9462,0;1.567,-5.4462,0;12.7763,-4.5933,0;13.2763,-5.4593,0;1.067,-4.5801,0;1.933,-4.0801,0;9.8122,-7.4593,0;9.3122,-6.5933,0;11.9103,-5.0933,0;12.4103,-5.9593,0;10.6782,-6.9593,0;10.1782,-6.0933,0;11.0442,-5.5933,0;11.5442,-6.4593,0;-.1651,-8.1782,0;-1.0311,-8.6782,0;-.5311,-9.5442,0;.3349,-9.0442,0;4.616,-9.4593,0;4.116,-8.5933,0;2.384,-9.5933,0;2.884,-10.4593,0;3.75,-9.9593,0;-.8481,-7.1292,0;-1.5981,-7.5622,0;1.1519,-12.3253,0;
Duplicates	ChEBI186780_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186780_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186780_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186780_s0_p0.sdf