CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184246_s0_p7 (98977)

Formula C₃₀H₆₄NO₇P

MW 581.81

InChIKey SJTIJLILHAXIGU-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 34

Unbranched_Chain 22

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.37

logP 6.9664

PSA 131.9

MR 165.616

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.33735

PM7_Total_Energy_ev -6981.64169

PM7_Electronic_Energy_ev -77603.87348

PM7_Dipole_Debye 11.99708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 601.89

PM7_COSMO_Volue_cubic_ang 809.7

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -4.0635

PM7_Electronigativity_ev 4.0635

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 1.7102053081305024

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetracosoxy]propyl] phosphate

SMILES CCCCCCCCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC

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

InChI 1/C30H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(35-2)28-36-26-29(32)27-38-39(33,34)37-25-24-31/h29-30,32H,3-28,31H2,1-2H3,(H,33,34)/f/h31H

InChI_3D 1S/C30H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(35-2)28-36-26-29(32)27-38-39(33,34)37-25-24-31/h29-30,32H,3-28,31H2,1-2H3,(H,33,34)/p+1/t29-,30+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,27,28,26,30,29,31,33,32,34,35,36,37,38,39/E:(33,34)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;s24;;;;s23s26;s27s28;s24;;s30;;s2s29;s26s27;s25;s28;d32s34s37s38;s1;s1;s1;s2;s2;s2;s3;s3;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;s30;s31;s31;s33;s31;/rC:;-14,10,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-4,8,0;-5,8,0;-6,8,0;-7,8,0;-8,8,0;-9,8,0;-10,8,0;-11,8,0;-12,8,0;-13,8,0;-24,8,0;-23,8,0;-15,8,0;-17,8,0;-19,8,0;-14,8,0;-18,8,0;-25,8,0;-21,9,0;-18,9,0;-21,7,0;-14,9,0;-16,8,0;-22,8,0;-20,8,0;-21,8,0;.5,0,0;0,-.5,0;-.5,0,0;-13.5,10,0;-14.5,10,0;-14,10.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,7.5,0;-1,8.5,0;-2,7.5,0;-2,8.5,0;-3,8.5,0;-3,7.5,0;-4,8.5,0;-4,7.5,0;-5,8.5,0;-5,7.5,0;-6,8.5,0;-6,7.5,0;-7,8.5,0;-7,7.5,0;-8,8.5,0;-8,7.5,0;-9,8.5,0;-9,7.5,0;-10,8.5,0;-10,7.5,0;-11,8.5,0;-11,7.5,0;-12,8.5,0;-12,7.5,0;-13,8.5,0;-13,7.5,0;-24,8.5,0;-24,7.5,0;-23,7.5,0;-23,8.5,0;-15,8.5,0;-15,7.5,0;-17,7.5,0;-17,8.5,0;-19,8.5,0;-19,7.5,0;-14,7.5,0;-18,7.5,0;-25,8.5,0;-25,7.5,0;-17.567,9.25,0;-25.5,8,0;

Duplicates ChEBI184246_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184246_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184246_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184246_s0_p7.sdf

Formula	C₃₀H₆₄NO₇P
MW	581.81
InChIKey	SJTIJLILHAXIGU-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	34
Unbranched_Chain	22
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.37
logP	6.9664
PSA	131.9
MR	165.616
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.33735
PM7_Total_Energy_ev	-6981.64169
PM7_Electronic_Energy_ev	-77603.87348
PM7_Dipole_Debye	11.99708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	601.89
PM7_COSMO_Volue_cubic_ang	809.7
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-4.0635
PM7_Electronigativity_ev	4.0635
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	1.7102053081305024
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetracosoxy]propyl] phosphate
SMILES	CCCCCCCCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC
InChI	1/C30H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(35-2)28-36-26-29(32)27-38-39(33,34)37-25-24-31/h29-30,32H,3-28,31H2,1-2H3,(H,33,34)/f/h31H
InChI_3D	1S/C30H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(35-2)28-36-26-29(32)27-38-39(33,34)37-25-24-31/h29-30,32H,3-28,31H2,1-2H3,(H,33,34)/p+1/t29-,30+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,27,28,26,30,29,31,33,32,34,35,36,37,38,39/E:(33,34)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;s24;;;;s23s26;s27s28;s24;;s30;;s2s29;s26s27;s25;s28;d32s34s37s38;s1;s1;s1;s2;s2;s2;s3;s3;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;s30;s31;s31;s33;s31;/rC:;-14,10,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-4,8,0;-5,8,0;-6,8,0;-7,8,0;-8,8,0;-9,8,0;-10,8,0;-11,8,0;-12,8,0;-13,8,0;-24,8,0;-23,8,0;-15,8,0;-17,8,0;-19,8,0;-14,8,0;-18,8,0;-25,8,0;-21,9,0;-18,9,0;-21,7,0;-14,9,0;-16,8,0;-22,8,0;-20,8,0;-21,8,0;.5,0,0;0,-.5,0;-.5,0,0;-13.5,10,0;-14.5,10,0;-14,10.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,7.5,0;-1,8.5,0;-2,7.5,0;-2,8.5,0;-3,8.5,0;-3,7.5,0;-4,8.5,0;-4,7.5,0;-5,8.5,0;-5,7.5,0;-6,8.5,0;-6,7.5,0;-7,8.5,0;-7,7.5,0;-8,8.5,0;-8,7.5,0;-9,8.5,0;-9,7.5,0;-10,8.5,0;-10,7.5,0;-11,8.5,0;-11,7.5,0;-12,8.5,0;-12,7.5,0;-13,8.5,0;-13,7.5,0;-24,8.5,0;-24,7.5,0;-23,7.5,0;-23,8.5,0;-15,8.5,0;-15,7.5,0;-17,7.5,0;-17,8.5,0;-19,8.5,0;-19,7.5,0;-14,7.5,0;-18,7.5,0;-25,8.5,0;-25,7.5,0;-17.567,9.25,0;-25.5,8,0;
Duplicates	ChEBI184246_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184246_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184246_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184246_s0_p7.sdf