CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190956_s0 (104828)

Formula C₃₀H₆₂NO₇P

MW 579.8

InChIKey IJAODKNFSHBTDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 31

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.52

logP 7.8162

PSA 101.1

MR 163.064

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.52499

PM7_Total_Energy_ev -6952.82966

PM7_Electronic_Energy_ev -70064.00932

PM7_Dipole_Debye 47.67836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.462

PM7_LUMO_Energy_ev -2.509

PM7_COSMO_Area_square_ang 653.71

PM7_COSMO_Volue_cubic_ang 814.55

PM7_Electron_Affinity_ev 2.509

PM7_Ionization_Energy_ev 6.462

PM7_Energy_Gap_ev 3.953

PM7_Global_Hardness_ev 1.9765

PM7_Global_Softness_ev 0.5059448520111308

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.494125

PM7_Electrophilicity_ev 5.0897319124715406

OPENEYE_Name [(2~{R})-2-acetoxy-3-hexadecoxy-propyl] 6-(trimethylammonio)hexyl phosphate

SMILES C(=O)(C)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCCCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCCCCCC[N+](C)(C)C)O

InChI 1/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-20-18-21-24-31(3,4)5/h30H,6-28H2,1-5H3

InChI_3D 1S/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-20-18-21-24-31(3,4)5/h30H,6-28H2,1-5H3/p+1/t30-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,30,31,33,32,34,36,37,38,35,39/E:(3,4,5)(33,34)/CRV:31+1,33-1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s18;s19;s19;s20;s21;s22;s23;s24;;;s28s29;s4s5s6s25;;d1;;s1s30;s26s28;s27;s29;s32d34s37s38;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;/rC:;-.5,-.866,0;15.5885,-7.2679,0;-10.3923,7.7321,0;-9.0263,8.0981,0;-10.0263,6.366,0;14.7224,-6.7679,0;13.8564,-6.2679,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;-6.9282,5.7321,0;4.3301,-.7679,0;-6.0622,5.2321,0;-7.7942,6.2321,0;3.4641,-.2679,0;-5.1962,4.7321,0;-8.6603,6.7321,0;2.5981,.2321,0;-4.3301,4.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-9.5263,7.2321,0;-3.0981,2.366,0;1,0,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.4641,3.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-10.6423,7.299,0;-10.1423,8.1651,0;-10.8253,7.9821,0;-9.4593,8.3481,0;-8.5933,7.8481,0;-8.7763,8.5311,0;-9.5933,6.116,0;-10.4593,6.616,0;-10.2763,5.933,0;14.9724,-6.3349,0;14.4724,-7.201,0;14.1064,-5.8349,0;13.6064,-6.701,0;13.2404,-5.3349,0;12.7404,-6.201,0;12.3744,-4.8349,0;11.8744,-5.701,0;11.5083,-4.3349,0;11.0083,-5.201,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;-6.6782,6.1651,0;-7.1782,5.299,0;4.0801,-1.201,0;4.5801,-.3349,0;-5.8122,5.6651,0;-6.3122,4.799,0;-7.5442,6.6651,0;-8.0442,5.799,0;3.2141,-.701,0;3.7141,.1651,0;-4.9462,5.1651,0;-5.4462,4.299,0;-8.4103,7.1651,0;-8.9103,6.299,0;2.3481,-.201,0;2.8481,.6651,0;-4.0801,4.6651,0;-4.5801,3.799,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;

Duplicates ChEBI190956_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190956_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190956_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190956_s0.sdf

Formula	C₃₀H₆₂NO₇P
MW	579.8
InChIKey	IJAODKNFSHBTDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	31
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.52
logP	7.8162
PSA	101.1
MR	163.064
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.52499
PM7_Total_Energy_ev	-6952.82966
PM7_Electronic_Energy_ev	-70064.00932
PM7_Dipole_Debye	47.67836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.462
PM7_LUMO_Energy_ev	-2.509
PM7_COSMO_Area_square_ang	653.71
PM7_COSMO_Volue_cubic_ang	814.55
PM7_Electron_Affinity_ev	2.509
PM7_Ionization_Energy_ev	6.462
PM7_Energy_Gap_ev	3.953
PM7_Global_Hardness_ev	1.9765
PM7_Global_Softness_ev	0.5059448520111308
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.494125
PM7_Electrophilicity_ev	5.0897319124715406
OPENEYE_Name	[(2~{R})-2-acetoxy-3-hexadecoxy-propyl] 6-(trimethylammonio)hexyl phosphate
SMILES	C(=O)(C)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCCCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCCCCCC[N+](C)(C)C)O
InChI	1/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-20-18-21-24-31(3,4)5/h30H,6-28H2,1-5H3
InChI_3D	1S/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-20-18-21-24-31(3,4)5/h30H,6-28H2,1-5H3/p+1/t30-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,30,31,33,32,34,36,37,38,35,39/E:(3,4,5)(33,34)/CRV:31+1,33-1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s18;s19;s19;s20;s21;s22;s23;s24;;;s28s29;s4s5s6s25;;d1;;s1s30;s26s28;s27;s29;s32d34s37s38;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;/rC:;-.5,-.866,0;15.5885,-7.2679,0;-10.3923,7.7321,0;-9.0263,8.0981,0;-10.0263,6.366,0;14.7224,-6.7679,0;13.8564,-6.2679,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;-6.9282,5.7321,0;4.3301,-.7679,0;-6.0622,5.2321,0;-7.7942,6.2321,0;3.4641,-.2679,0;-5.1962,4.7321,0;-8.6603,6.7321,0;2.5981,.2321,0;-4.3301,4.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-9.5263,7.2321,0;-3.0981,2.366,0;1,0,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.4641,3.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-10.6423,7.299,0;-10.1423,8.1651,0;-10.8253,7.9821,0;-9.4593,8.3481,0;-8.5933,7.8481,0;-8.7763,8.5311,0;-9.5933,6.116,0;-10.4593,6.616,0;-10.2763,5.933,0;14.9724,-6.3349,0;14.4724,-7.201,0;14.1064,-5.8349,0;13.6064,-6.701,0;13.2404,-5.3349,0;12.7404,-6.201,0;12.3744,-4.8349,0;11.8744,-5.701,0;11.5083,-4.3349,0;11.0083,-5.201,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;-6.6782,6.1651,0;-7.1782,5.299,0;4.0801,-1.201,0;4.5801,-.3349,0;-5.8122,5.6651,0;-6.3122,4.799,0;-7.5442,6.6651,0;-8.0442,5.799,0;3.2141,-.701,0;3.7141,.1651,0;-4.9462,5.1651,0;-5.4462,4.299,0;-8.4103,7.1651,0;-8.9103,6.299,0;2.3481,-.201,0;2.8481,.6651,0;-4.0801,4.6651,0;-4.5801,3.799,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;
Duplicates	ChEBI190956_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190956_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190956_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190956_s0.sdf