CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192337_s0_p0 (105975)

Formula C₃₅H₇₀NO₇P

MW 647.91

InChIKey RMKKROAVVNFRJY-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.39

logP 11.0134

PSA 127.12

MR 186.958

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.61093

PM7_Total_Energy_ev -7678.18598

PM7_Electronic_Energy_ev -86022.4301

PM7_Dipole_Debye 5.08895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 705.79

PM7_COSMO_Volue_cubic_ang 917.27

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.602500110229277

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] tetradecanoate

SMILES C(=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C35H70NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C35H70NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b30-27-/t34-/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,30,26,22,27,18,23,14,19,10,15,6,11,1,7,31,2,32,33,34,35,3,36,37,38,39,40,42,43,41,44/E:(38,39)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,30,26,22,27,18,23,14,19,10,15,6,11,1,7,31,2,32,33,34,35,3,36,37,39,38,40,42,43,41,44/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s27;s25;s26s29;;s31;;;s33s34;s31;d3;;;s2s33;s3s35;s32;s34;d38s39s42s43;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;s33;s34;s34;s35;s36;s36;s39;/rC:;-.5,-.866,0;.7321,-3.4641,0;11.9904,-9.9641,0;-7,12.1244,0;-.5,.866,0;1.5981,-3.9641,0;11.1244,-9.4641,0;-6.5,11.2583,0;-1,1.7321,0;2.4641,-4.4641,0;10.2583,-8.9641,0;-6,10.3923,0;-1.5,2.5981,0;3.3301,-4.9641,0;9.3923,-8.4641,0;-5.5,9.5263,0;-2,3.4641,0;4.1962,-5.4641,0;8.5263,-7.9641,0;-5,8.6603,0;-2.5,4.3301,0;5.0622,-5.9641,0;7.6603,-7.4641,0;-4.5,7.7942,0;-3,5.1962,0;5.9282,-6.4641,0;6.7942,-6.9641,0;-4,6.9282,0;-3.5,6.0622,0;.0981,-7.5622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;12.2404,-9.5311,0;11.7404,-10.3971,0;12.4234,-10.2141,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;.3481,-7.1292,0;-.1519,-7.9952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;-3.799,-5.8122,0;

Duplicates ChEBI192337_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192337_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192337_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192337_s0_p0.sdf

Formula	C₃₅H₇₀NO₇P
MW	647.91
InChIKey	RMKKROAVVNFRJY-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.39
logP	11.0134
PSA	127.12
MR	186.958
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.61093
PM7_Total_Energy_ev	-7678.18598
PM7_Electronic_Energy_ev	-86022.4301
PM7_Dipole_Debye	5.08895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	705.79
PM7_COSMO_Volue_cubic_ang	917.27
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.602500110229277
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] tetradecanoate
SMILES	C(=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C35H70NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C35H70NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b30-27-/t34-/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,30,26,22,27,18,23,14,19,10,15,6,11,1,7,31,2,32,33,34,35,3,36,37,38,39,40,42,43,41,44/E:(38,39)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,30,26,22,27,18,23,14,19,10,15,6,11,1,7,31,2,32,33,34,35,3,36,37,39,38,40,42,43,41,44/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s27;s25;s26s29;;s31;;;s33s34;s31;d3;;;s2s33;s3s35;s32;s34;d38s39s42s43;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;s33;s34;s34;s35;s36;s36;s39;/rC:;-.5,-.866,0;.7321,-3.4641,0;11.9904,-9.9641,0;-7,12.1244,0;-.5,.866,0;1.5981,-3.9641,0;11.1244,-9.4641,0;-6.5,11.2583,0;-1,1.7321,0;2.4641,-4.4641,0;10.2583,-8.9641,0;-6,10.3923,0;-1.5,2.5981,0;3.3301,-4.9641,0;9.3923,-8.4641,0;-5.5,9.5263,0;-2,3.4641,0;4.1962,-5.4641,0;8.5263,-7.9641,0;-5,8.6603,0;-2.5,4.3301,0;5.0622,-5.9641,0;7.6603,-7.4641,0;-4.5,7.7942,0;-3,5.1962,0;5.9282,-6.4641,0;6.7942,-6.9641,0;-4,6.9282,0;-3.5,6.0622,0;.0981,-7.5622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;12.2404,-9.5311,0;11.7404,-10.3971,0;12.4234,-10.2141,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;.3481,-7.1292,0;-.1519,-7.9952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;-3.799,-5.8122,0;
Duplicates	ChEBI192337_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192337_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192337_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192337_s0_p0.sdf