CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185280_s0_p7 (99921)

Formula C₃₇H₇₄NO₇P

MW 675.97

InChIKey ALQGHGHEYLXWFN-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 39

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.72

logP 10.3765

PSA 128.74

MR 197.829

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.41064

PM7_Total_Energy_ev -7977.43722

PM7_Electronic_Energy_ev -95419.79406

PM7_Dipole_Debye 10.21518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 695.4

PM7_COSMO_Volue_cubic_ang 955.79

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.028

PM7_Electronigativity_ev 4.028

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 1.6491953649115674

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(~{Z})-octadec-1-enoxy]-2-tetradecanoyloxy-propyl] phosphate

SMILES C(=COCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCC

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

InChI 1/C37H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/f/h38H

InChI_3D 1S/C37H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/p+1/b32-29-/t36-/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,31,32,30,26,22,27,18,23,14,19,10,15,6,11,1,7,33,2,34,35,36,37,3,38,39,40,41,42,44,45,43,46/E:(40,41)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s27;s25;s26;s29;s30s31;;s33;;;s35s36;s33;d3;;;s2s35;s3s37;s34;s36;d40s41s44s45;s1;s2;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-.5,-.866,0;.7321,-3.4641,0;11.9904,-9.9641,0;-8,13.8564,0;-.5,.866,0;1.5981,-3.9641,0;11.1244,-9.4641,0;-7.5,12.9904,0;-1,1.7321,0;2.4641,-4.4641,0;10.2583,-8.9641,0;-7,12.1244,0;-1.5,2.5981,0;3.3301,-4.9641,0;9.3923,-8.4641,0;-6.5,11.2583,0;-2,3.4641,0;4.1962,-5.4641,0;8.5263,-7.9641,0;-6,10.3923,0;-2.5,4.3301,0;5.0622,-5.9641,0;7.6603,-7.4641,0;-5.5,9.5263,0;-3,5.1962,0;5.9282,-6.4641,0;6.7942,-6.9641,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-4,-8.6603,0;-3.5,-7.7942,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;-4.5,-9.5263,0;.7321,-2.4641,0;-1.634,-6.5622,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-3,-6.9282,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;12.2404,-9.5311,0;11.7404,-10.3971,0;12.4234,-10.2141,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-4.75,-9.9593,0;

Duplicates ChEBI185280_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185280_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185280_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185280_s0_p7.sdf

Formula	C₃₇H₇₄NO₇P
MW	675.97
InChIKey	ALQGHGHEYLXWFN-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	39
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.72
logP	10.3765
PSA	128.74
MR	197.829
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.41064
PM7_Total_Energy_ev	-7977.43722
PM7_Electronic_Energy_ev	-95419.79406
PM7_Dipole_Debye	10.21518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	695.4
PM7_COSMO_Volue_cubic_ang	955.79
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.028
PM7_Electronigativity_ev	4.028
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	1.6491953649115674
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-octadec-1-enoxy]-2-tetradecanoyloxy-propyl] phosphate
SMILES	C(=COCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/f/h38H
InChI_3D	1S/C37H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/p+1/b32-29-/t36-/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,31,32,30,26,22,27,18,23,14,19,10,15,6,11,1,7,33,2,34,35,36,37,3,38,39,40,41,42,44,45,43,46/E:(40,41)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s27;s25;s26;s29;s30s31;;s33;;;s35s36;s33;d3;;;s2s35;s3s37;s34;s36;d40s41s44s45;s1;s2;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-.5,-.866,0;.7321,-3.4641,0;11.9904,-9.9641,0;-8,13.8564,0;-.5,.866,0;1.5981,-3.9641,0;11.1244,-9.4641,0;-7.5,12.9904,0;-1,1.7321,0;2.4641,-4.4641,0;10.2583,-8.9641,0;-7,12.1244,0;-1.5,2.5981,0;3.3301,-4.9641,0;9.3923,-8.4641,0;-6.5,11.2583,0;-2,3.4641,0;4.1962,-5.4641,0;8.5263,-7.9641,0;-6,10.3923,0;-2.5,4.3301,0;5.0622,-5.9641,0;7.6603,-7.4641,0;-5.5,9.5263,0;-3,5.1962,0;5.9282,-6.4641,0;6.7942,-6.9641,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-4,-8.6603,0;-3.5,-7.7942,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;-4.5,-9.5263,0;.7321,-2.4641,0;-1.634,-6.5622,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-3,-6.9282,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;12.2404,-9.5311,0;11.7404,-10.3971,0;12.4234,-10.2141,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-4.75,-9.9593,0;
Duplicates	ChEBI185280_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185280_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185280_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185280_s0_p7.sdf