CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187302_s0_p7 (101734)

Formula C₃₂H₅₃NO₁₂P

MW 674.74

InChIKey JWSLONXEOIUDBS-LVQZSTSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 101

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.46

logP 4.8021

PSA 217.25

MR 175.692

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.24231

PM7_Total_Energy_ev -8558.07885

PM7_Electronic_Energy_ev -95314.26082

PM7_Dipole_Debye 14.23316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.55

PM7_LUMO_Energy_ev 1.427

PM7_COSMO_Area_square_ang 630.12

PM7_COSMO_Volue_cubic_ang 865.51

PM7_Electron_Affinity_ev -1.427

PM7_Ionization_Energy_ev 6.55

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -2.5615

PM7_Electronigativity_ev 2.5615

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 0.8225250407421336

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/p-1/fC32H53NO12P/h33H/q-1

InChI_3D 1S/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/p+1/b10-9-,20-18+/t28-,29+/m1/s1

AuxInfo 1/1/N:10,16,21,25,27,23,18,12,4,3,11,17,22,26,24,20,19,1,13,2,14,15,5,29,30,28,6,32,31,7,8,9,33,34,35,36,37,38,40,39,41,42,45,44,43,46/E:(38,39)(40,41)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s18;s20;s21;s22s24;s23s25;;;;s9s28;s29s30;s31;d5;d6;d7;d8;d9;;s9;;s7s29;s8s32;s28;s30;d39s41s44s45;s1;s2;s3;s4;s5;s10;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;s32;s33;s33;s33;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.6962,-1.3301,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-10.1962,-2.1962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.6962,-1.3301,0;-8.0981,-4.5622,0;-10.1962,-.4641,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-9.0801,-2.2631,0;-9.5801,-3.1292,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-10.4462,-2.6292,0;-5.25,-5.6292,0;-11.3122,-2.1292,0;-10.8122,-1.2631,0;-11.4952,-1.4462,0;

Duplicates ChEBI187302_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p7.sdf

Formula	C₃₂H₅₃NO₁₂P
MW	674.74
InChIKey	JWSLONXEOIUDBS-LVQZSTSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	101
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.46
logP	4.8021
PSA	217.25
MR	175.692
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.24231
PM7_Total_Energy_ev	-8558.07885
PM7_Electronic_Energy_ev	-95314.26082
PM7_Dipole_Debye	14.23316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.55
PM7_LUMO_Energy_ev	1.427
PM7_COSMO_Area_square_ang	630.12
PM7_COSMO_Volue_cubic_ang	865.51
PM7_Electron_Affinity_ev	-1.427
PM7_Ionization_Energy_ev	6.55
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-2.5615
PM7_Electronigativity_ev	2.5615
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	0.8225250407421336
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/p-1/fC32H53NO12P/h33H/q-1
InChI_3D	1S/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/p+1/b10-9-,20-18+/t28-,29+/m1/s1
AuxInfo	1/1/N:10,16,21,25,27,23,18,12,4,3,11,17,22,26,24,20,19,1,13,2,14,15,5,29,30,28,6,32,31,7,8,9,33,34,35,36,37,38,40,39,41,42,45,44,43,46/E:(38,39)(40,41)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s18;s20;s21;s22s24;s23s25;;;;s9s28;s29s30;s31;d5;d6;d7;d8;d9;;s9;;s7s29;s8s32;s28;s30;d39s41s44s45;s1;s2;s3;s4;s5;s10;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;s32;s33;s33;s33;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.6962,-1.3301,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-10.1962,-2.1962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.6962,-1.3301,0;-8.0981,-4.5622,0;-10.1962,-.4641,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-9.0801,-2.2631,0;-9.5801,-3.1292,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-10.4462,-2.6292,0;-5.25,-5.6292,0;-11.3122,-2.1292,0;-10.8122,-1.2631,0;-11.4952,-1.4462,0;
Duplicates	ChEBI187302_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p7.sdf