CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178358 (94493)

Formula C₃₅H₆₉O₈P

MW 648.9

InChIKey VCPITZIBBDMDMY-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 38

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.65

logP 10.5133

PSA 129.17

MR 185.001

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.10089

PM7_Total_Energy_ev -7775.93991

PM7_Electronic_Energy_ev -83884.52828

PM7_Dipole_Debye 2.15771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 707.23

PM7_COSMO_Volue_cubic_ang 914.65

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 9.861

PM7_Global_Hardness_ev 4.9305

PM7_Global_Softness_ev 0.20281918669506135

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.232625

PM7_Electrophilicity_ev 2.8879659517290337

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] nonadecanoate

SMILES C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCC

InChI 1/C35H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C35H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,32,30,28,26,21,22,17,18,13,14,9,10,5,6,33,34,35,1,2,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,32,30,28,26,21,22,17,18,13,14,9,10,5,6,33,34,35,1,2,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30s31;;;s33s34;d1;d2;;;;s1s33;s2s35;s34;d38s39s40s43;s3;s3;s3;s4;s4;s4;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;s39;s40;/rC:;-1.634,2.366,0;-6,-10.3923,0;-1.634,20.366,0;-.5,-.866,0;-1.634,3.366,0;-5.5,-9.5263,0;-1.634,19.366,0;-1,-1.7321,0;-1.634,4.366,0;-5,-8.6603,0;-1.634,18.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4.5,-7.7942,0;-1.634,17.366,0;-2,-3.4641,0;-1.634,6.366,0;-4,-6.9282,0;-1.634,16.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3.5,-6.0622,0;-1.634,15.366,0;-3,-5.1962,0;-1.634,8.366,0;-1.634,14.366,0;-1.634,9.366,0;-1.634,13.366,0;-1.634,10.366,0;-1.634,12.366,0;-1.634,11.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-1.134,20.366,0;-2.134,20.366,0;-1.634,20.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,19.366,0;-1.134,19.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,18.366,0;-1.134,18.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,17.366,0;-1.134,17.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,16.366,0;-1.134,16.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,15.366,0;-1.134,15.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,12.366,0;-1.134,12.366,0;-1.134,11.366,0;-2.134,11.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;

Duplicates ChEBI178358

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178358.sdf

Formula	C₃₅H₆₉O₈P
MW	648.9
InChIKey	VCPITZIBBDMDMY-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	38
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.65
logP	10.5133
PSA	129.17
MR	185.001
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.10089
PM7_Total_Energy_ev	-7775.93991
PM7_Electronic_Energy_ev	-83884.52828
PM7_Dipole_Debye	2.15771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	707.23
PM7_COSMO_Volue_cubic_ang	914.65
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	9.861
PM7_Global_Hardness_ev	4.9305
PM7_Global_Softness_ev	0.20281918669506135
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.232625
PM7_Electrophilicity_ev	2.8879659517290337
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] nonadecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCC
InChI	1/C35H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C35H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,32,30,28,26,21,22,17,18,13,14,9,10,5,6,33,34,35,1,2,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,32,30,28,26,21,22,17,18,13,14,9,10,5,6,33,34,35,1,2,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30s31;;;s33s34;d1;d2;;;;s1s33;s2s35;s34;d38s39s40s43;s3;s3;s3;s4;s4;s4;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;s39;s40;/rC:;-1.634,2.366,0;-6,-10.3923,0;-1.634,20.366,0;-.5,-.866,0;-1.634,3.366,0;-5.5,-9.5263,0;-1.634,19.366,0;-1,-1.7321,0;-1.634,4.366,0;-5,-8.6603,0;-1.634,18.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4.5,-7.7942,0;-1.634,17.366,0;-2,-3.4641,0;-1.634,6.366,0;-4,-6.9282,0;-1.634,16.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3.5,-6.0622,0;-1.634,15.366,0;-3,-5.1962,0;-1.634,8.366,0;-1.634,14.366,0;-1.634,9.366,0;-1.634,13.366,0;-1.634,10.366,0;-1.634,12.366,0;-1.634,11.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-1.134,20.366,0;-2.134,20.366,0;-1.634,20.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,19.366,0;-1.134,19.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,18.366,0;-1.134,18.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,17.366,0;-1.134,17.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,16.366,0;-1.134,16.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,15.366,0;-1.134,15.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,12.366,0;-1.134,12.366,0;-1.134,11.366,0;-2.134,11.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
Duplicates	ChEBI178358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178358.sdf