CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192341_s0_p0 (105980)

Formula C₃₅H₆₈NO₇P

MW 645.9

InChIKey BEOOYKHWLKFXRC-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 36

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 10.33

logP 10.7894

PSA 127.12

MR 186.484

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.68039

PM7_Total_Energy_ev -7650.49264

PM7_Electronic_Energy_ev -93523.47463

PM7_Dipole_Debye 3.48535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 637.53

PM7_COSMO_Volue_cubic_ang 950.09

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.7810867405867405

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

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

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

InChI 1/C35H68NO7P/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/h10,12,27,30,34H,3-9,11,13-26,28-29,31-33,36H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C35H68NO7P/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/h10,12,27,30,34H,3-9,11,13-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b12-10-,30-27-/t34-/m1/s1

AuxInfo 1/1/N:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,31,4,32,33,34,35,5,36,37,38,39,40,42,43,41,44/E:(38,39)/F:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,31,4,32,33,34,35,5,36,37,39,38,40,42,43,41,44/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d5;;;s4s33;s5s35;s32;s34;d38s39s42s43;s1;s2;s3;s4;s6;s6;s6;s7;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;6.9641,-8.5263,0;6.0981,-9.0263,0;3.5,-7.7942,0;-2,3.4641,0;6.9641,5.4737,0;-.5,.866,0;0,-1.7321,0;6.9641,-7.5263,0;3,-6.9282,0;-1.5,2.5981,0;6.9641,4.4737,0;-1,1.7321,0;.5,-2.5981,0;6.9641,-6.5263,0;2.5,-6.0622,0;6.9641,3.4737,0;1,-3.4641,0;6.9641,-5.5263,0;2,-5.1962,0;6.9641,2.4737,0;1.5,-4.3301,0;6.9641,-4.5263,0;6.9641,1.4737,0;6.9641,-3.5263,0;6.9641,.4737,0;6.9641,-2.5263,0;6.9641,-.5263,0;6.9641,-1.5263,0;-.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;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;7.3971,-8.7763,0;6.0981,-9.5263,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;6.4641,5.4737,0;7.4641,5.4737,0;6.9641,5.9737,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;6.4641,-7.5263,0;7.4641,-7.5263,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.933,2.3481,0;-1.067,2.8481,0;7.4641,4.4737,0;6.4641,4.4737,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;6.4641,-6.5263,0;7.4641,-6.5263,0;2.933,-5.8122,0;2.067,-6.3122,0;7.4641,3.4737,0;6.4641,3.4737,0;.567,-3.7141,0;1.433,-3.2141,0;6.4641,-5.5263,0;7.4641,-5.5263,0;2.433,-4.9462,0;1.567,-5.4462,0;7.4641,2.4737,0;6.4641,2.4737,0;1.067,-4.5801,0;1.933,-4.0801,0;6.4641,-4.5263,0;7.4641,-4.5263,0;7.4641,1.4737,0;6.4641,1.4737,0;6.4641,-3.5263,0;7.4641,-3.5263,0;7.4641,.4737,0;6.4641,.4737,0;6.4641,-2.5263,0;7.4641,-2.5263,0;7.4641,-.5263,0;6.4641,-.5263,0;6.4641,-1.5263,0;7.4641,-1.5263,0;-.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 ChEBI192341_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192341_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192341_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192341_s0_p0.sdf

Formula	C₃₅H₆₈NO₇P
MW	645.9
InChIKey	BEOOYKHWLKFXRC-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	36
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	10.33
logP	10.7894
PSA	127.12
MR	186.484
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.68039
PM7_Total_Energy_ev	-7650.49264
PM7_Electronic_Energy_ev	-93523.47463
PM7_Dipole_Debye	3.48535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	637.53
PM7_COSMO_Volue_cubic_ang	950.09
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.7810867405867405
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C35H68NO7P/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/h10,12,27,30,34H,3-9,11,13-26,28-29,31-33,36H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C35H68NO7P/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/h10,12,27,30,34H,3-9,11,13-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b12-10-,30-27-/t34-/m1/s1
AuxInfo	1/1/N:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,31,4,32,33,34,35,5,36,37,38,39,40,42,43,41,44/E:(38,39)/F:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,31,4,32,33,34,35,5,36,37,39,38,40,42,43,41,44/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d5;;;s4s33;s5s35;s32;s34;d38s39s42s43;s1;s2;s3;s4;s6;s6;s6;s7;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;6.9641,-8.5263,0;6.0981,-9.0263,0;3.5,-7.7942,0;-2,3.4641,0;6.9641,5.4737,0;-.5,.866,0;0,-1.7321,0;6.9641,-7.5263,0;3,-6.9282,0;-1.5,2.5981,0;6.9641,4.4737,0;-1,1.7321,0;.5,-2.5981,0;6.9641,-6.5263,0;2.5,-6.0622,0;6.9641,3.4737,0;1,-3.4641,0;6.9641,-5.5263,0;2,-5.1962,0;6.9641,2.4737,0;1.5,-4.3301,0;6.9641,-4.5263,0;6.9641,1.4737,0;6.9641,-3.5263,0;6.9641,.4737,0;6.9641,-2.5263,0;6.9641,-.5263,0;6.9641,-1.5263,0;-.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;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;7.3971,-8.7763,0;6.0981,-9.5263,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;6.4641,5.4737,0;7.4641,5.4737,0;6.9641,5.9737,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;6.4641,-7.5263,0;7.4641,-7.5263,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.933,2.3481,0;-1.067,2.8481,0;7.4641,4.4737,0;6.4641,4.4737,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;6.4641,-6.5263,0;7.4641,-6.5263,0;2.933,-5.8122,0;2.067,-6.3122,0;7.4641,3.4737,0;6.4641,3.4737,0;.567,-3.7141,0;1.433,-3.2141,0;6.4641,-5.5263,0;7.4641,-5.5263,0;2.433,-4.9462,0;1.567,-5.4462,0;7.4641,2.4737,0;6.4641,2.4737,0;1.067,-4.5801,0;1.933,-4.0801,0;6.4641,-4.5263,0;7.4641,-4.5263,0;7.4641,1.4737,0;6.4641,1.4737,0;6.4641,-3.5263,0;7.4641,-3.5263,0;7.4641,.4737,0;6.4641,.4737,0;6.4641,-2.5263,0;7.4641,-2.5263,0;7.4641,-.5263,0;6.4641,-.5263,0;6.4641,-1.5263,0;7.4641,-1.5263,0;-.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	ChEBI192341_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192341_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192341_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192341_s0_p0.sdf