CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189596_s0 (103785)

Formula C₂₉H₆₀NO₇P

MW 565.77

InChIKey XZZSYDYWLNENCT-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 31

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.74

logP 7.1621

PSA 112.1

MR 158.334

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.08321

PM7_Total_Energy_ev -6804.4495

PM7_Electronic_Energy_ev -78644.28103

PM7_Dipole_Debye 19.46509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.901

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 526.26

PM7_COSMO_Volue_cubic_ang 807.14

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 7.901

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 3.100422145845786

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

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h28,31H,5-27H2,1-4H3

InChI_3D 1S/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h28,31H,5-27H2,1-4H3/p+1/t28-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,8,6,25,26,27,28,29,1,30,34,32,31,33,35,36,37,38/E:(2,3,4)(33,34)/CRV:30+1,33-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s3s4s5s25;;d1;;s29;s1s27;s26;s28;s31d33s36s37;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s34;/rC:;14.5884,-10.7321,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;

Duplicates ChEBI189596_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189596_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189596_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189596_s0.sdf

Formula	C₂₉H₆₀NO₇P
MW	565.77
InChIKey	XZZSYDYWLNENCT-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	31
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.74
logP	7.1621
PSA	112.1
MR	158.334
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.08321
PM7_Total_Energy_ev	-6804.4495
PM7_Electronic_Energy_ev	-78644.28103
PM7_Dipole_Debye	19.46509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.901
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	526.26
PM7_COSMO_Volue_cubic_ang	807.14
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	7.901
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	3.100422145845786
OPENEYE_Name	[(2~{R})-3-henicosanoyloxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h28,31H,5-27H2,1-4H3
InChI_3D	1S/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h28,31H,5-27H2,1-4H3/p+1/t28-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,8,6,25,26,27,28,29,1,30,34,32,31,33,35,36,37,38/E:(2,3,4)(33,34)/CRV:30+1,33-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s3s4s5s25;;d1;;s29;s1s27;s26;s28;s31d33s36s37;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s34;/rC:;14.5884,-10.7321,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;
Duplicates	ChEBI189596_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189596_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189596_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189596_s0.sdf