CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187769_s0_p7 (102172)

Formula C₃₇H₇₆NO₇P

MW 677.98

InChIKey WMSDVPFHOFGIJT-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 40

Unbranched_Chain 22

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.29

logP 10.2529

PSA 128.74

MR 198.303

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -507.12266

PM7_Total_Energy_ev -8005.35904

PM7_Electronic_Energy_ev -92824.32133

PM7_Dipole_Debye 8.79312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev 0.74

PM7_COSMO_Area_square_ang 740.57

PM7_COSMO_Volue_cubic_ang 946.06

PM7_Electron_Affinity_ev -0.74

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -4.0105

PM7_Electronigativity_ev 4.0105

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 1.6928860383117565

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-dodecanoyloxy-3-icosoxy-propyl] phosphate

SMILES C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]

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

InChI 1/C37H76NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)/f/h38H

InChI_3D 1S/C37H76NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)/p+1/t36-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,19,20,21,22,23,24,25,26,27,16,28,13,29,10,30,7,31,4,32,33,34,35,36,37,1,38,39,40,41,43,44,45,42,46/E:(40,41)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;s31;s32;;;s35s36;s32;d1;;;s1s37;s33s35;s34;s36;d40s41s44s45;s2;s2;s2;s3;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-5.5,-9.5263,0;19.0526,-9.2679,0;-.5,-.866,0;-5,-8.6603,0;18.1865,-8.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;17.3205,-8.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;16.4545,-7.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;15.5885,-7.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;14.7224,-6.7679,0;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,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;3,6.9282,0;2.5981,.2321,0;2.5,6.0622,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;3.5,7.7942,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;-.5,.866,0;1.7321,.7321,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;18.8026,-9.701,0;19.3026,-8.8349,0;19.4856,-9.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;18.4365,-8.3349,0;17.9365,-9.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;17.5705,-7.8349,0;17.0705,-8.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;16.7045,-7.3349,0;16.2045,-8.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;15.8385,-6.8349,0;15.3385,-7.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;14.4724,-7.201,0;14.9724,-6.3349,0;13.6064,-6.701,0;14.1064,-5.8349,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;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;2.567,7.1782,0;3.433,6.6782,0;2.3481,-.201,0;2.8481,.6651,0;2.067,6.3122,0;2.933,5.8122,0;1.116,1.6651,0;.616,.799,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;

Duplicates ChEBI187769_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187769_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187769_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187769_s0_p7.sdf

Formula	C₃₇H₇₆NO₇P
MW	677.98
InChIKey	WMSDVPFHOFGIJT-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	40
Unbranched_Chain	22
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.29
logP	10.2529
PSA	128.74
MR	198.303
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-507.12266
PM7_Total_Energy_ev	-8005.35904
PM7_Electronic_Energy_ev	-92824.32133
PM7_Dipole_Debye	8.79312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	0.74
PM7_COSMO_Area_square_ang	740.57
PM7_COSMO_Volue_cubic_ang	946.06
PM7_Electron_Affinity_ev	-0.74
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-4.0105
PM7_Electronigativity_ev	4.0105
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	1.6928860383117565
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-dodecanoyloxy-3-icosoxy-propyl] phosphate
SMILES	C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H76NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)/f/h38H
InChI_3D	1S/C37H76NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)/p+1/t36-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,19,20,21,22,23,24,25,26,27,16,28,13,29,10,30,7,31,4,32,33,34,35,36,37,1,38,39,40,41,43,44,45,42,46/E:(40,41)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;s31;s32;;;s35s36;s32;d1;;;s1s37;s33s35;s34;s36;d40s41s44s45;s2;s2;s2;s3;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-5.5,-9.5263,0;19.0526,-9.2679,0;-.5,-.866,0;-5,-8.6603,0;18.1865,-8.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;17.3205,-8.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;16.4545,-7.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;15.5885,-7.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;14.7224,-6.7679,0;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,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;3,6.9282,0;2.5981,.2321,0;2.5,6.0622,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;3.5,7.7942,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;-.5,.866,0;1.7321,.7321,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;18.8026,-9.701,0;19.3026,-8.8349,0;19.4856,-9.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;18.4365,-8.3349,0;17.9365,-9.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;17.5705,-7.8349,0;17.0705,-8.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;16.7045,-7.3349,0;16.2045,-8.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;15.8385,-6.8349,0;15.3385,-7.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;14.4724,-7.201,0;14.9724,-6.3349,0;13.6064,-6.701,0;14.1064,-5.8349,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;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;2.567,7.1782,0;3.433,6.6782,0;2.3481,-.201,0;2.8481,.6651,0;2.067,6.3122,0;2.933,5.8122,0;1.116,1.6651,0;.616,.799,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;
Duplicates	ChEBI187769_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187769_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187769_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187769_s0_p7.sdf