CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185484_s0_p7 (100114)

Formula C₃₇H₆₃NO₁₀P

MW 712.88

InChIKey OCNFGCPYQYUJSA-SRTRFDAHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 114

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.45

logP 7.9466

PSA 183.11

MR 198.379

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.23168

PM7_Total_Energy_ev -8716.2362

PM7_Electronic_Energy_ev -101155.53368

PM7_Dipole_Debye 34.03726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.193

PM7_LUMO_Energy_ev 2.056

PM7_COSMO_Area_square_ang 702.91

PM7_COSMO_Volue_cubic_ang 938.67

PM7_Electron_Affinity_ev -2.056

PM7_Ionization_Energy_ev 6.193

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -2.0685

PM7_Electronigativity_ev 2.0685

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 0.5186922354224754

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,33-34H,3-4,6,8-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44)/p-1/fC37H63NO10P/h38H/q-1

InChI_3D 1S/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,33-34H,3-4,6,8-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44)/p+1/b7-5-,13-11-,17-16-,21-19-/t33-,34+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,32,14,2,4,16,6,30,8,28,18,26,22,23,24,19,20,34,35,33,37,36,9,10,11,38,39,40,41,43,42,44,45,48,47,46,49/E:(41,42)(43,44)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30s31;;;;s11s33;s34s35;s36;d9;d10;d11;;s11;;s9s34;s10s37;s33;s35;d42s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s37;s38;s38;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.2679,12.3923,0;-3.5,9.5263,0;-10.6962,8.2583,0;-2,-3.4641,0;7.1244,18.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-2.4019,12.8923,0;-3,8.6603,0;6.2583,17.8923,0;-2,6.9282,0;-1.5359,13.3923,0;-2.5,7.7942,0;5.3923,17.3923,0;-.6699,13.8923,0;4.5263,16.8923,0;.1962,14.3923,0;3.6603,16.3923,0;1.0622,14.8923,0;2.7942,15.8923,0;1.9282,15.3923,0;-9.3301,7.8923,0;-4.134,10.8923,0;-5.866,9.8923,0;-10.1962,7.3923,0;-5,10.3923,0;-11.0622,6.8923,0;-4.134,12.8923,0;-3,10.3923,0;-10.1962,9.1244,0;-7.0981,8.0263,0;-11.6962,8.2583,0;-8.0981,9.7583,0;-3.2679,11.3923,0;-4.5,9.5263,0;-8.4641,8.3923,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.3744,17.9593,0;6.8744,18.8253,0;7.5574,18.6423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.6519,13.3253,0;-2.1519,12.4593,0;-2.567,8.9103,0;-3.433,8.4103,0;6.0083,18.3253,0;6.5083,17.4593,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.7859,13.8253,0;-1.2859,12.9593,0;-2.067,8.0442,0;-2.933,7.5442,0;5.1423,17.8253,0;5.6423,16.9593,0;-.9199,14.3253,0;-.4199,13.4593,0;4.2763,17.3253,0;4.7763,16.4593,0;-.0538,14.8253,0;.4462,13.9593,0;3.4103,16.8253,0;3.9103,15.9593,0;1.3122,14.4593,0;.8122,15.3253,0;2.5442,16.3253,0;3.0442,15.4593,0;2.1782,14.9593,0;1.6782,15.8253,0;-9.5801,8.3253,0;-9.0801,7.4593,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-9.9462,6.9593,0;-5.25,10.8253,0;-10.8122,6.4593,0;-11.3122,7.3253,0;-11.4952,6.6423,0;

Duplicates ChEBI185484_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185484_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185484_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185484_s0_p7.sdf

Formula	C₃₇H₆₃NO₁₀P
MW	712.88
InChIKey	OCNFGCPYQYUJSA-SRTRFDAHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	114
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.45
logP	7.9466
PSA	183.11
MR	198.379
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.23168
PM7_Total_Energy_ev	-8716.2362
PM7_Electronic_Energy_ev	-101155.53368
PM7_Dipole_Debye	34.03726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.193
PM7_LUMO_Energy_ev	2.056
PM7_COSMO_Area_square_ang	702.91
PM7_COSMO_Volue_cubic_ang	938.67
PM7_Electron_Affinity_ev	-2.056
PM7_Ionization_Energy_ev	6.193
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-2.0685
PM7_Electronigativity_ev	2.0685
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	0.5186922354224754
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,33-34H,3-4,6,8-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44)/p-1/fC37H63NO10P/h38H/q-1
InChI_3D	1S/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,33-34H,3-4,6,8-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44)/p+1/b7-5-,13-11-,17-16-,21-19-/t33-,34+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,32,14,2,4,16,6,30,8,28,18,26,22,23,24,19,20,34,35,33,37,36,9,10,11,38,39,40,41,43,42,44,45,48,47,46,49/E:(41,42)(43,44)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30s31;;;;s11s33;s34s35;s36;d9;d10;d11;;s11;;s9s34;s10s37;s33;s35;d42s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s37;s38;s38;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.2679,12.3923,0;-3.5,9.5263,0;-10.6962,8.2583,0;-2,-3.4641,0;7.1244,18.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-2.4019,12.8923,0;-3,8.6603,0;6.2583,17.8923,0;-2,6.9282,0;-1.5359,13.3923,0;-2.5,7.7942,0;5.3923,17.3923,0;-.6699,13.8923,0;4.5263,16.8923,0;.1962,14.3923,0;3.6603,16.3923,0;1.0622,14.8923,0;2.7942,15.8923,0;1.9282,15.3923,0;-9.3301,7.8923,0;-4.134,10.8923,0;-5.866,9.8923,0;-10.1962,7.3923,0;-5,10.3923,0;-11.0622,6.8923,0;-4.134,12.8923,0;-3,10.3923,0;-10.1962,9.1244,0;-7.0981,8.0263,0;-11.6962,8.2583,0;-8.0981,9.7583,0;-3.2679,11.3923,0;-4.5,9.5263,0;-8.4641,8.3923,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.3744,17.9593,0;6.8744,18.8253,0;7.5574,18.6423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.6519,13.3253,0;-2.1519,12.4593,0;-2.567,8.9103,0;-3.433,8.4103,0;6.0083,18.3253,0;6.5083,17.4593,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.7859,13.8253,0;-1.2859,12.9593,0;-2.067,8.0442,0;-2.933,7.5442,0;5.1423,17.8253,0;5.6423,16.9593,0;-.9199,14.3253,0;-.4199,13.4593,0;4.2763,17.3253,0;4.7763,16.4593,0;-.0538,14.8253,0;.4462,13.9593,0;3.4103,16.8253,0;3.9103,15.9593,0;1.3122,14.4593,0;.8122,15.3253,0;2.5442,16.3253,0;3.0442,15.4593,0;2.1782,14.9593,0;1.6782,15.8253,0;-9.5801,8.3253,0;-9.0801,7.4593,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-9.9462,6.9593,0;-5.25,10.8253,0;-10.8122,6.4593,0;-11.3122,7.3253,0;-11.4952,6.6423,0;
Duplicates	ChEBI185484_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185484_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185484_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185484_s0_p7.sdf