CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186552_s0 (101070)

Formula C₂₉H₆₀NO₇P

MW 565.77

InChIKey XOMXEVYXKNFHHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 30

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 7.89

logP 7.4261

PSA 101.1

MR 158.257

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.87497

PM7_Total_Energy_ev -6804.3298

PM7_Electronic_Energy_ev -65455.68257

PM7_Dipole_Debye 16.51406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 688.03

PM7_COSMO_Volue_cubic_ang 758.28

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 2.577413134144674

OPENEYE_Name [(2~{R})-3-hexadecoxy-2-pentanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COCCCCCCCCCCCCCCCC

InChI 1/C29H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-34-26-28(37-29(31)22-9-7-2)27-36-38(32,33)35-25-23-30(3,4)5/h28H,6-27H2,1-5H3

InChI_3D 1S/C29H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-34-26-28(37-29(31)22-9-7-2)27-36-38(32,33)35-25-23-30(3,4)5/h28H,6-27H2,1-5H3/p+1/t28-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,9,8,11,10,12,13,14,15,16,17,18,19,20,21,22,23,7,24,25,26,27,28,29,1,30,32,31,33,35,36,37,34,38/E:(3,4,5)(32,33)/CRV:30+1,32-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;s23;s24;;;s27s28;s4s5s6s24;;d1;;s1s29;s25s27;s26;s28;s31d33s36s37;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;/rC:;-2,-3.4641,0;15.5885,-7.2679,0;2.634,8.2942,0;3,6.9282,0;1.268,7.9282,0;-.5,-.866,0;-1.5,-2.5981,0;14.7224,-6.7679,0;-1,-1.7321,0;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;4.3301,-.7679,0;3.4641,-.2679,0;1.634,6.5622,0;2.5981,.2321,0;1.134,5.6962,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;2.134,7.4282,0;-.732,4.4641,0;1,0,0;1,3.4641,0;-.5,.866,0;1.7321,.7321,0;.634,4.8301,0;-.366,3.0981,0;.134,3.9641,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;2.201,8.5442,0;3.067,8.0442,0;2.884,8.7272,0;3.25,7.3612,0;2.75,6.4952,0;3.433,6.6782,0;1.018,7.4952,0;1.518,8.3612,0;.8349,8.1782,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;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;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.067,6.3122,0;1.201,6.8122,0;2.3481,-.201,0;2.8481,.6651,0;1.567,5.4462,0;.701,5.9462,0;1.116,1.6651,0;.616,.799,0;-1.299,2.4821,0;-1.116,1.799,0;.25,2.1651,0;

Duplicates ChEBI186552_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186552_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186552_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186552_s0.sdf

Formula	C₂₉H₆₀NO₇P
MW	565.77
InChIKey	XOMXEVYXKNFHHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	30
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	7.89
logP	7.4261
PSA	101.1
MR	158.257
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.87497
PM7_Total_Energy_ev	-6804.3298
PM7_Electronic_Energy_ev	-65455.68257
PM7_Dipole_Debye	16.51406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	688.03
PM7_COSMO_Volue_cubic_ang	758.28
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	2.577413134144674
OPENEYE_Name	[(2~{R})-3-hexadecoxy-2-pentanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COCCCCCCCCCCCCCCCC
InChI	1/C29H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-34-26-28(37-29(31)22-9-7-2)27-36-38(32,33)35-25-23-30(3,4)5/h28H,6-27H2,1-5H3
InChI_3D	1S/C29H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-34-26-28(37-29(31)22-9-7-2)27-36-38(32,33)35-25-23-30(3,4)5/h28H,6-27H2,1-5H3/p+1/t28-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,9,8,11,10,12,13,14,15,16,17,18,19,20,21,22,23,7,24,25,26,27,28,29,1,30,32,31,33,35,36,37,34,38/E:(3,4,5)(32,33)/CRV:30+1,32-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;s23;s24;;;s27s28;s4s5s6s24;;d1;;s1s29;s25s27;s26;s28;s31d33s36s37;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;/rC:;-2,-3.4641,0;15.5885,-7.2679,0;2.634,8.2942,0;3,6.9282,0;1.268,7.9282,0;-.5,-.866,0;-1.5,-2.5981,0;14.7224,-6.7679,0;-1,-1.7321,0;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;4.3301,-.7679,0;3.4641,-.2679,0;1.634,6.5622,0;2.5981,.2321,0;1.134,5.6962,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;2.134,7.4282,0;-.732,4.4641,0;1,0,0;1,3.4641,0;-.5,.866,0;1.7321,.7321,0;.634,4.8301,0;-.366,3.0981,0;.134,3.9641,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;2.201,8.5442,0;3.067,8.0442,0;2.884,8.7272,0;3.25,7.3612,0;2.75,6.4952,0;3.433,6.6782,0;1.018,7.4952,0;1.518,8.3612,0;.8349,8.1782,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;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;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.067,6.3122,0;1.201,6.8122,0;2.3481,-.201,0;2.8481,.6651,0;1.567,5.4462,0;.701,5.9462,0;1.116,1.6651,0;.616,.799,0;-1.299,2.4821,0;-1.116,1.799,0;.25,2.1651,0;
Duplicates	ChEBI186552_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186552_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186552_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186552_s0.sdf