CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186701_s0_p7 (101200)

Formula C₃₀H₅₈NO₉P

MW 607.76

InChIKey MVAIWYVEWHAGGD-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 6.2278

PSA 162.88

MR 165.054

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.43938

PM7_Total_Energy_ev -7492.0149

PM7_Electronic_Energy_ev -87058.75927

PM7_Dipole_Debye 12.81731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 549.64

PM7_COSMO_Volue_cubic_ang 806.31

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.365792902284881

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] phosphate

SMILES C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C30H58NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(33)37-26-28(27-39-41(35,36)38-25-23-31)40-30(34)22-19-16-13-14-17-20-24-32/h24,28H,2-23,25-27,31H2,1H3,(H,35,36)/f/h31H

InChI_3D 1S/C30H58NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(33)37-26-28(27-39-41(35,36)38-25-23-31)40-30(34)22-19-16-13-14-17-20-24-32/h24,28H,2-23,25-27,31H2,1H3,(H,35,36)/p+1/t28-/m1/s1

AuxInfo 1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,26,1,27,28,29,30,2,3,31,32,33,34,35,36,37,39,40,38,41/E:(35,36)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21;s22;s23s24;;s26;;;s28s29;s26;d1;d2;d3;;;s2s28;s3s30;s27;s29;d35s36s39s40;s1;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;s31;s31;s31;/rC:;-3.7679,-9.7942,0;-4,-6.9282,0;9.2224,-17.2942,0;-.5,-.866,0;-2.9019,-10.2942,0;-3.5,-6.0622,0;8.3564,-16.7942,0;-1,-1.7321,0;-2.0359,-10.7942,0;-3,-5.1962,0;7.4904,-16.2942,0;-1.5,-2.5981,0;-1.1699,-11.2942,0;-2.5,-4.3301,0;6.6244,-15.7942,0;-2,-3.4641,0;-.3038,-11.7942,0;5.7583,-15.2942,0;.5622,-12.2942,0;4.8923,-14.7942,0;1.4282,-12.7942,0;4.0263,-14.2942,0;2.2942,-13.2942,0;3.1603,-13.7942,0;-10.6962,-4.7942,0;-9.8301,-5.2942,0;-4.634,-8.2942,0;-6.366,-7.2942,0;-5.5,-7.7942,0;-11.5622,-4.2942,0;1,0,0;-4.634,-10.2942,0;-3.5,-7.7942,0;-7.5981,-5.4282,0;-8.5981,-7.1603,0;-3.7679,-8.7942,0;-5,-6.9282,0;-8.9641,-5.7942,0;-7.232,-6.7942,0;-8.0981,-6.2942,0;-.25,.433,0;9.4724,-16.8612,0;8.9724,-17.7272,0;9.6554,-17.5442,0;-.933,-.616,0;-.067,-1.116,0;-3.1519,-10.7272,0;-2.6519,-9.8612,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.1064,-17.2272,0;8.6064,-16.3612,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2859,-11.2272,0;-1.7859,-10.3612,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.2404,-16.7272,0;7.7404,-15.8612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4199,-11.7272,0;-.9199,-10.8612,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3744,-16.2272,0;6.8744,-15.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5538,-12.2272,0;-.0538,-11.3612,0;5.5083,-15.7272,0;6.0083,-14.8612,0;.8122,-11.8612,0;.3122,-12.7272,0;4.6423,-15.2272,0;5.1423,-14.3612,0;1.6782,-12.3612,0;1.1782,-13.2272,0;3.7763,-14.7272,0;4.2763,-13.8612,0;2.5442,-12.8612,0;2.0442,-13.7272,0;2.9103,-14.2272,0;3.4103,-13.3612,0;-10.4462,-4.3612,0;-10.9462,-5.2272,0;-10.0801,-5.7272,0;-9.5801,-4.8612,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-5.75,-8.2272,0;-11.3122,-3.8612,0;-11.8122,-4.7272,0;-11.9952,-4.0442,0;

Duplicates ChEBI186701_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186701_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186701_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186701_s0_p7.sdf

Formula	C₃₀H₅₈NO₉P
MW	607.76
InChIKey	MVAIWYVEWHAGGD-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	6.2278
PSA	162.88
MR	165.054
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.43938
PM7_Total_Energy_ev	-7492.0149
PM7_Electronic_Energy_ev	-87058.75927
PM7_Dipole_Debye	12.81731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	549.64
PM7_COSMO_Volue_cubic_ang	806.31
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.365792902284881
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] phosphate
SMILES	C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C30H58NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(33)37-26-28(27-39-41(35,36)38-25-23-31)40-30(34)22-19-16-13-14-17-20-24-32/h24,28H,2-23,25-27,31H2,1H3,(H,35,36)/f/h31H
InChI_3D	1S/C30H58NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(33)37-26-28(27-39-41(35,36)38-25-23-31)40-30(34)22-19-16-13-14-17-20-24-32/h24,28H,2-23,25-27,31H2,1H3,(H,35,36)/p+1/t28-/m1/s1
AuxInfo	1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,26,1,27,28,29,30,2,3,31,32,33,34,35,36,37,39,40,38,41/E:(35,36)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21;s22;s23s24;;s26;;;s28s29;s26;d1;d2;d3;;;s2s28;s3s30;s27;s29;d35s36s39s40;s1;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;s31;s31;s31;/rC:;-3.7679,-9.7942,0;-4,-6.9282,0;9.2224,-17.2942,0;-.5,-.866,0;-2.9019,-10.2942,0;-3.5,-6.0622,0;8.3564,-16.7942,0;-1,-1.7321,0;-2.0359,-10.7942,0;-3,-5.1962,0;7.4904,-16.2942,0;-1.5,-2.5981,0;-1.1699,-11.2942,0;-2.5,-4.3301,0;6.6244,-15.7942,0;-2,-3.4641,0;-.3038,-11.7942,0;5.7583,-15.2942,0;.5622,-12.2942,0;4.8923,-14.7942,0;1.4282,-12.7942,0;4.0263,-14.2942,0;2.2942,-13.2942,0;3.1603,-13.7942,0;-10.6962,-4.7942,0;-9.8301,-5.2942,0;-4.634,-8.2942,0;-6.366,-7.2942,0;-5.5,-7.7942,0;-11.5622,-4.2942,0;1,0,0;-4.634,-10.2942,0;-3.5,-7.7942,0;-7.5981,-5.4282,0;-8.5981,-7.1603,0;-3.7679,-8.7942,0;-5,-6.9282,0;-8.9641,-5.7942,0;-7.232,-6.7942,0;-8.0981,-6.2942,0;-.25,.433,0;9.4724,-16.8612,0;8.9724,-17.7272,0;9.6554,-17.5442,0;-.933,-.616,0;-.067,-1.116,0;-3.1519,-10.7272,0;-2.6519,-9.8612,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.1064,-17.2272,0;8.6064,-16.3612,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2859,-11.2272,0;-1.7859,-10.3612,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.2404,-16.7272,0;7.7404,-15.8612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4199,-11.7272,0;-.9199,-10.8612,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3744,-16.2272,0;6.8744,-15.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5538,-12.2272,0;-.0538,-11.3612,0;5.5083,-15.7272,0;6.0083,-14.8612,0;.8122,-11.8612,0;.3122,-12.7272,0;4.6423,-15.2272,0;5.1423,-14.3612,0;1.6782,-12.3612,0;1.1782,-13.2272,0;3.7763,-14.7272,0;4.2763,-13.8612,0;2.5442,-12.8612,0;2.0442,-13.7272,0;2.9103,-14.2272,0;3.4103,-13.3612,0;-10.4462,-4.3612,0;-10.9462,-5.2272,0;-10.0801,-5.7272,0;-9.5801,-4.8612,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-5.75,-8.2272,0;-11.3122,-3.8612,0;-11.8122,-4.7272,0;-11.9952,-4.0442,0;
Duplicates	ChEBI186701_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186701_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186701_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186701_s0_p7.sdf