CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187572 (101986)

Formula C₃₃H₆₅O₇P

MW 604.85

InChIKey YBXNNDCGMNUNQE-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 35

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 11.66

logP 10.3301

PSA 112.1

MR 174.713

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -493.3551

PM7_Total_Energy_ev -7179.48062

PM7_Electronic_Energy_ev -78530.54746

PM7_Dipole_Debye 1.99404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 650.97

PM7_COSMO_Volue_cubic_ang 872.22

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.5173405405405407

OPENEYE_Name [(1~{R})-1-[[(~{Z})-octadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] dodecanoate

SMILES C(=COCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O

InChI 1/C33H65O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-12-10-8-6-4-2/h27,29,32H,3-26,28,30-31H2,1-2H3,(H2,35,36,37)/f/h35-36H

InChI_3D 1S/C33H65O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-12-10-8-6-4-2/h27,29,32H,3-26,28,30-31H2,1-2H3,(H2,35,36,37)/b29-27-/t32-/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,27,29,30,28,26,22,18,23,14,19,10,15,6,11,1,7,2,31,32,33,3,34,35,36,37,38,40,39,41/E:(35,36,37)/F:5,4,9,8,13,12,17,16,21,20,25,24,27,29,30,28,26,22,18,23,14,19,10,15,6,11,1,7,2,31,32,33,3,34,36,37,35,38,40,39,41/E:(35,36)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s25;s26;s27;s28s29;;;s31s32;d3;;;;s2s31;s3s33;s32;d35s36s37s40;s1;s2;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;s36;s37;/rC:;-.5,-.866,0;.7321,-3.4641,0;10.2583,-8.9641,0;-8,13.8564,0;-.5,.866,0;1.5981,-3.9641,0;9.3923,-8.4641,0;-7.5,12.9904,0;-1,1.7321,0;2.4641,-4.4641,0;8.5263,-7.9641,0;-7,12.1244,0;-1.5,2.5981,0;3.3301,-4.9641,0;7.6603,-7.4641,0;-6.5,11.2583,0;-2,3.4641,0;4.1962,-5.4641,0;6.7942,-6.9641,0;-6,10.3923,0;-2.5,4.3301,0;5.0622,-5.9641,0;5.9282,-6.4641,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;-1.634,-6.5622,0;0,-1.7321,0;-.134,-3.9641,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;10.5083,-8.5311,0;10.0083,-9.3971,0;10.6913,-9.2141,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;5.6782,-6.8971,0;6.1782,-6.0311,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;-3.799,-5.8122,0;-1.201,-6.3122,0;

Duplicates ChEBI187572

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187572.sdf

Formula	C₃₃H₆₅O₇P
MW	604.85
InChIKey	YBXNNDCGMNUNQE-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	35
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	11.66
logP	10.3301
PSA	112.1
MR	174.713
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-493.3551
PM7_Total_Energy_ev	-7179.48062
PM7_Electronic_Energy_ev	-78530.54746
PM7_Dipole_Debye	1.99404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	650.97
PM7_COSMO_Volue_cubic_ang	872.22
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.5173405405405407
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-octadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] dodecanoate
SMILES	C(=COCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C33H65O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-12-10-8-6-4-2/h27,29,32H,3-26,28,30-31H2,1-2H3,(H2,35,36,37)/f/h35-36H
InChI_3D	1S/C33H65O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-12-10-8-6-4-2/h27,29,32H,3-26,28,30-31H2,1-2H3,(H2,35,36,37)/b29-27-/t32-/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,27,29,30,28,26,22,18,23,14,19,10,15,6,11,1,7,2,31,32,33,3,34,35,36,37,38,40,39,41/E:(35,36,37)/F:5,4,9,8,13,12,17,16,21,20,25,24,27,29,30,28,26,22,18,23,14,19,10,15,6,11,1,7,2,31,32,33,3,34,36,37,35,38,40,39,41/E:(35,36)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s25;s26;s27;s28s29;;;s31s32;d3;;;;s2s31;s3s33;s32;d35s36s37s40;s1;s2;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;s36;s37;/rC:;-.5,-.866,0;.7321,-3.4641,0;10.2583,-8.9641,0;-8,13.8564,0;-.5,.866,0;1.5981,-3.9641,0;9.3923,-8.4641,0;-7.5,12.9904,0;-1,1.7321,0;2.4641,-4.4641,0;8.5263,-7.9641,0;-7,12.1244,0;-1.5,2.5981,0;3.3301,-4.9641,0;7.6603,-7.4641,0;-6.5,11.2583,0;-2,3.4641,0;4.1962,-5.4641,0;6.7942,-6.9641,0;-6,10.3923,0;-2.5,4.3301,0;5.0622,-5.9641,0;5.9282,-6.4641,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;-1.634,-6.5622,0;0,-1.7321,0;-.134,-3.9641,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;10.5083,-8.5311,0;10.0083,-9.3971,0;10.6913,-9.2141,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;5.6782,-6.8971,0;6.1782,-6.0311,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;-3.799,-5.8122,0;-1.201,-6.3122,0;
Duplicates	ChEBI187572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187572.sdf