CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192321_s0 (105957)

Formula C₄₁H₈₀NO₇P

MW 730.06

InChIKey YPWWLQPIEDWZQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.19

logP 12.0069

PSA 101.1

MR 214.993

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.40266

PM7_Total_Energy_ev -8548.38485

PM7_Electronic_Energy_ev -114880.95901

PM7_Dipole_Debye 16.50594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.06

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 681.76

PM7_COSMO_Volue_cubic_ang 1075.26

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.06

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 2.634242293002319

OPENEYE_Name [(2~{S})-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-3-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC)CCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O/C=CCCCCCC/C=CCCCCCCCC

InChI 1/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42(3,4)5)38-47-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3

InChI_3D 1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42(3,4)5)38-47-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3/p+1/b21-20-,36-33-/t40-/m0/s1

AuxInfo 1/0/N:6,7,8,9,10,15,16,21,22,27,28,29,31,24,33,18,35,12,36,2,1,11,17,34,23,32,25,30,19,26,13,20,3,14,37,4,38,39,40,41,5,42,44,43,45,46,47,48,49,50/E:(3,4,5)(44,45)/CRV:42+1,44-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24s27;s26;s28;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s8s9s10s37;;d5;;s4s41;s5s39;s38;s40;s43d45s48s49;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;/rC:;-.5,-.866,0;-3.5,6.0622,0;-3,6.9282,0;-.4019,8.1603,0;-8.5,-.866,0;11.7224,1.1603,0;-9.9282,12.6603,0;-9.5622,11.2942,0;-8.5622,13.0263,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;.4641,7.6603,0;-7.5,-.866,0;10.8564,1.6603,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;1.3301,7.1603,0;-6.5,-.866,0;9.9904,2.1603,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;2.1962,6.6603,0;-5.5,-.866,0;9.1244,2.6603,0;-4.5,-.866,0;3.0622,6.1603,0;8.2583,3.1603,0;3.9282,5.6603,0;7.3923,3.6603,0;4.7942,5.1603,0;6.5263,4.1603,0;5.6603,4.6603,0;-8.1961,11.6603,0;-7.3301,11.1603,0;-2.134,8.1603,0;-3.866,9.1603,0;-3,8.6603,0;-9.0622,12.1603,0;-6.0981,9.2942,0;-.4019,9.1603,0;-5.0981,11.0263,0;-3.5,7.7942,0;-1.2679,7.6603,0;-6.4641,10.6603,0;-4.732,9.6603,0;-5.5981,10.1603,0;.5,0,0;-.25,-1.299,0;-4,6.0622,0;-2.5,6.9282,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;11.9724,1.5933,0;11.4724,.7272,0;12.1554,.9103,0;-9.6782,13.0933,0;-10.1782,12.2272,0;-10.3612,12.9103,0;-9.9952,11.5442,0;-9.1292,11.0442,0;-9.8122,10.8612,0;-8.1292,12.7763,0;-8.3122,13.4593,0;-8.9952,13.2763,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;.7141,8.0933,0;.2141,7.2272,0;-7.5,-.366,0;-7.5,-1.366,0;10.6064,1.2272,0;11.1064,2.0933,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;1.5801,7.5933,0;1.0801,6.7272,0;-6.5,-.366,0;-6.5,-1.366,0;9.7404,1.7272,0;10.2404,2.5933,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;2.4462,7.0933,0;1.9462,6.2272,0;-5.5,-.366,0;-5.5,-1.366,0;8.8744,2.2272,0;9.3744,3.0933,0;-4.5,-1.366,0;-4.5,-.366,0;3.3122,6.5933,0;2.8122,5.7272,0;8.0083,2.7272,0;8.5083,3.5933,0;4.1782,6.0933,0;3.6782,5.2272,0;7.1423,3.2272,0;7.6423,4.0933,0;5.0442,5.5933,0;4.5442,4.7272,0;6.2763,3.7272,0;6.7763,4.5933,0;5.9103,5.0933,0;5.4103,4.2272,0;-7.9461,12.0933,0;-8.4461,11.2272,0;-7.5801,10.7272,0;-7.0801,11.5933,0;-1.884,8.5933,0;-2.384,7.7272,0;-4.116,8.7272,0;-3.616,9.5933,0;-2.75,9.0933,0;

Duplicates ChEBI192321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192321_s0.sdf

Formula	C₄₁H₈₀NO₇P
MW	730.06
InChIKey	YPWWLQPIEDWZQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.19
logP	12.0069
PSA	101.1
MR	214.993
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.40266
PM7_Total_Energy_ev	-8548.38485
PM7_Electronic_Energy_ev	-114880.95901
PM7_Dipole_Debye	16.50594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.06
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	681.76
PM7_COSMO_Volue_cubic_ang	1075.26
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.06
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	2.634242293002319
OPENEYE_Name	[(2~{S})-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-3-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC)CCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O/C=CCCCCCC/C=CCCCCCCCC
InChI	1/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42(3,4)5)38-47-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3
InChI_3D	1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42(3,4)5)38-47-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3/p+1/b21-20-,36-33-/t40-/m0/s1
AuxInfo	1/0/N:6,7,8,9,10,15,16,21,22,27,28,29,31,24,33,18,35,12,36,2,1,11,17,34,23,32,25,30,19,26,13,20,3,14,37,4,38,39,40,41,5,42,44,43,45,46,47,48,49,50/E:(3,4,5)(44,45)/CRV:42+1,44-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24s27;s26;s28;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s8s9s10s37;;d5;;s4s41;s5s39;s38;s40;s43d45s48s49;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;/rC:;-.5,-.866,0;-3.5,6.0622,0;-3,6.9282,0;-.4019,8.1603,0;-8.5,-.866,0;11.7224,1.1603,0;-9.9282,12.6603,0;-9.5622,11.2942,0;-8.5622,13.0263,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;.4641,7.6603,0;-7.5,-.866,0;10.8564,1.6603,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;1.3301,7.1603,0;-6.5,-.866,0;9.9904,2.1603,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;2.1962,6.6603,0;-5.5,-.866,0;9.1244,2.6603,0;-4.5,-.866,0;3.0622,6.1603,0;8.2583,3.1603,0;3.9282,5.6603,0;7.3923,3.6603,0;4.7942,5.1603,0;6.5263,4.1603,0;5.6603,4.6603,0;-8.1961,11.6603,0;-7.3301,11.1603,0;-2.134,8.1603,0;-3.866,9.1603,0;-3,8.6603,0;-9.0622,12.1603,0;-6.0981,9.2942,0;-.4019,9.1603,0;-5.0981,11.0263,0;-3.5,7.7942,0;-1.2679,7.6603,0;-6.4641,10.6603,0;-4.732,9.6603,0;-5.5981,10.1603,0;.5,0,0;-.25,-1.299,0;-4,6.0622,0;-2.5,6.9282,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;11.9724,1.5933,0;11.4724,.7272,0;12.1554,.9103,0;-9.6782,13.0933,0;-10.1782,12.2272,0;-10.3612,12.9103,0;-9.9952,11.5442,0;-9.1292,11.0442,0;-9.8122,10.8612,0;-8.1292,12.7763,0;-8.3122,13.4593,0;-8.9952,13.2763,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;.7141,8.0933,0;.2141,7.2272,0;-7.5,-.366,0;-7.5,-1.366,0;10.6064,1.2272,0;11.1064,2.0933,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;1.5801,7.5933,0;1.0801,6.7272,0;-6.5,-.366,0;-6.5,-1.366,0;9.7404,1.7272,0;10.2404,2.5933,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;2.4462,7.0933,0;1.9462,6.2272,0;-5.5,-.366,0;-5.5,-1.366,0;8.8744,2.2272,0;9.3744,3.0933,0;-4.5,-1.366,0;-4.5,-.366,0;3.3122,6.5933,0;2.8122,5.7272,0;8.0083,2.7272,0;8.5083,3.5933,0;4.1782,6.0933,0;3.6782,5.2272,0;7.1423,3.2272,0;7.6423,4.0933,0;5.0442,5.5933,0;4.5442,4.7272,0;6.2763,3.7272,0;6.7763,4.5933,0;5.9103,5.0933,0;5.4103,4.2272,0;-7.9461,12.0933,0;-8.4461,11.2272,0;-7.5801,10.7272,0;-7.0801,11.5933,0;-1.884,8.5933,0;-2.384,7.7272,0;-4.116,8.7272,0;-3.616,9.5933,0;-2.75,9.0933,0;
Duplicates	ChEBI192321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192321_s0.sdf