CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34086_s0_p7 (10660)

Formula C₄₀H₇₅NO₁₀P

MW 761.01

InChIKey OIWCYIUQAVBPGV-PMSXOLAMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 129

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 43

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 8.9

logP 9.7889

PSA 183.11

MR 214.222

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -697.73535

PM7_Total_Energy_ev -9249.4167

PM7_Electronic_Energy_ev -127555.04606

PM7_Dipole_Debye 3.69366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.122

PM7_LUMO_Energy_ev 3.043

PM7_COSMO_Area_square_ang 649.49

PM7_COSMO_Volue_cubic_ang 1067.98

PM7_Electron_Affinity_ev -3.043

PM7_Ionization_Energy_ev 6.122

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -1.5395

PM7_Electronigativity_ev 1.5395

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 0.25859904528096017

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H75NO10P/h41H/q-1

InChI_3D 1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b18-17-/t36-,37+/m1/s1

AuxInfo 1/1/N:6,7,12,13,18,19,24,25,27,29,21,31,15,33,9,35,2,1,34,8,32,14,30,20,28,26,22,23,16,17,10,11,37,38,36,40,39,3,4,5,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33s34;;;;s5s36;s37s38;s39;d3;d4;d5;;s5;;s3s37;s4s40;s36;s38;d45s47s50s51;s1;s2;s6;s6;s6;s7;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;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;-11.1962,5.6603,0;-8.5,-.866,0;10.0885,15.7942,0;-.5,.866,0;-1.5,-.866,0;-2.0359,8.7942,0;-3.5,6.0622,0;-7.5,-.866,0;9.2224,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;8.3564,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,9.7942,0;-2.5,4.3301,0;-5.5,-.866,0;7.4904,14.2942,0;-2,3.4641,0;-4.5,-.866,0;.5622,10.2942,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-10.6962,4.7942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-2.9019,7.2942,0;-3.5,7.7942,0;-10.6962,6.5263,0;-7.5981,5.4282,0;-12.1962,5.6603,0;-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;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.8122,9.8612,0;.3122,10.7272,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-6.116,6.8612,0;-6.616,7.7272,0;-10.4462,4.3612,0;-5.75,8.2272,0;-11.3122,3.8612,0;-11.8122,4.7272,0;-11.9952,4.0442,0;

Duplicates ChEBI34086_s0_p7;ChEBI75029_s0;ChEBI181424_s0_p7;ChEBI183875_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p7.sdf

Formula	C₄₀H₇₅NO₁₀P
MW	761.01
InChIKey	OIWCYIUQAVBPGV-PMSXOLAMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	129
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	43
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	8.9
logP	9.7889
PSA	183.11
MR	214.222
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-697.73535
PM7_Total_Energy_ev	-9249.4167
PM7_Electronic_Energy_ev	-127555.04606
PM7_Dipole_Debye	3.69366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.122
PM7_LUMO_Energy_ev	3.043
PM7_COSMO_Area_square_ang	649.49
PM7_COSMO_Volue_cubic_ang	1067.98
PM7_Electron_Affinity_ev	-3.043
PM7_Ionization_Energy_ev	6.122
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-1.5395
PM7_Electronigativity_ev	1.5395
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	0.25859904528096017
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H75NO10P/h41H/q-1
InChI_3D	1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b18-17-/t36-,37+/m1/s1
AuxInfo	1/1/N:6,7,12,13,18,19,24,25,27,29,21,31,15,33,9,35,2,1,34,8,32,14,30,20,28,26,22,23,16,17,10,11,37,38,36,40,39,3,4,5,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33s34;;;;s5s36;s37s38;s39;d3;d4;d5;;s5;;s3s37;s4s40;s36;s38;d45s47s50s51;s1;s2;s6;s6;s6;s7;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;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;-11.1962,5.6603,0;-8.5,-.866,0;10.0885,15.7942,0;-.5,.866,0;-1.5,-.866,0;-2.0359,8.7942,0;-3.5,6.0622,0;-7.5,-.866,0;9.2224,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;8.3564,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,9.7942,0;-2.5,4.3301,0;-5.5,-.866,0;7.4904,14.2942,0;-2,3.4641,0;-4.5,-.866,0;.5622,10.2942,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-10.6962,4.7942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-2.9019,7.2942,0;-3.5,7.7942,0;-10.6962,6.5263,0;-7.5981,5.4282,0;-12.1962,5.6603,0;-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;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.8122,9.8612,0;.3122,10.7272,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-6.116,6.8612,0;-6.616,7.7272,0;-10.4462,4.3612,0;-5.75,8.2272,0;-11.3122,3.8612,0;-11.8122,4.7272,0;-11.9952,4.0442,0;
Duplicates	ChEBI34086_s0_p7;ChEBI75029_s0;ChEBI181424_s0_p7;ChEBI183875_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p7.sdf