CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184265_s0_p7 (99000)

Formula C₃₁H₅₃NO₁₂P

MW 662.73

InChIKey AUTPHKIDHUHQAW-VCFGNTHPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 100

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.95

logP 4.2038

PSA 220.41

MR 171.847

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -683.65128

PM7_Total_Energy_ev -8435.30898

PM7_Electronic_Energy_ev -92212.23366

PM7_Dipole_Debye 12.13594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.636

PM7_LUMO_Energy_ev 1.611

PM7_COSMO_Area_square_ang 639.05

PM7_COSMO_Volue_cubic_ang 843.31

PM7_Electron_Affinity_ev -1.611

PM7_Ionization_Energy_ev 6.636

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -2.5125

PM7_Electronigativity_ev 2.5125

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 0.7654487995634777

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C31H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(35)41-23-27(44-30(36)21-20-26(34)18-17-22-33)24-42-45(39,40)43-25-28(32)31(37)38/h9-10,17-18,22,26-28,34H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/p-1/fC31H53NO12P/h32H/q-1

InChI_3D 1S/C31H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(35)41-23-27(44-30(36)21-20-26(34)18-17-22-33)24-42-45(39,40)43-25-28(32)31(37)38/h9-10,17-18,22,26-28,34H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/p+1/b10-9-,18-17+/t26-,27+,28-/m0/s1

AuxInfo 1/1/N:9,14,19,23,25,21,16,11,4,3,10,15,20,24,22,17,1,2,12,18,13,5,27,28,26,29,31,30,6,7,8,32,33,39,34,35,36,38,37,40,41,44,43,42,45/E:(37,38)(39,40)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;s3;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20s22;s21s23;;;;s2s18;s8s26;s27s28;s30;d5;d6;d7;d8;;s8;s29;;s6s27;s7s31;s26;s28;d37s40s43s44;s1;s2;s3;s4;s5;s9;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;s30;s31;s32;s32;s39;s32;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;7.6962,-1.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;8.1962,-2.1962,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.6962,-1.3301,0;6.0981,-4.5622,0;8.1962,-.4641,0;-.866,-2.2321,0;5.0981,-2.8301,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-.25,1.299,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;7.0801,-2.2631,0;7.5801,-3.1292,0;2.384,-6.1292,0;1.884,-5.2631,0;4.116,-5.1292,0;3.616,-4.2631,0;.433,-1.4821,0;8.4462,-2.6292,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;

Duplicates ChEBI184265_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184265_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184265_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184265_s0_p7.sdf

Formula	C₃₁H₅₃NO₁₂P
MW	662.73
InChIKey	AUTPHKIDHUHQAW-VCFGNTHPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	100
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.95
logP	4.2038
PSA	220.41
MR	171.847
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-683.65128
PM7_Total_Energy_ev	-8435.30898
PM7_Electronic_Energy_ev	-92212.23366
PM7_Dipole_Debye	12.13594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.636
PM7_LUMO_Energy_ev	1.611
PM7_COSMO_Area_square_ang	639.05
PM7_COSMO_Volue_cubic_ang	843.31
PM7_Electron_Affinity_ev	-1.611
PM7_Ionization_Energy_ev	6.636
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-2.5125
PM7_Electronigativity_ev	2.5125
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	0.7654487995634777
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C31H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(35)41-23-27(44-30(36)21-20-26(34)18-17-22-33)24-42-45(39,40)43-25-28(32)31(37)38/h9-10,17-18,22,26-28,34H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/p-1/fC31H53NO12P/h32H/q-1
InChI_3D	1S/C31H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(35)41-23-27(44-30(36)21-20-26(34)18-17-22-33)24-42-45(39,40)43-25-28(32)31(37)38/h9-10,17-18,22,26-28,34H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/p+1/b10-9-,18-17+/t26-,27+,28-/m0/s1
AuxInfo	1/1/N:9,14,19,23,25,21,16,11,4,3,10,15,20,24,22,17,1,2,12,18,13,5,27,28,26,29,31,30,6,7,8,32,33,39,34,35,36,38,37,40,41,44,43,42,45/E:(37,38)(39,40)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;s3;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20s22;s21s23;;;;s2s18;s8s26;s27s28;s30;d5;d6;d7;d8;;s8;s29;;s6s27;s7s31;s26;s28;d37s40s43s44;s1;s2;s3;s4;s5;s9;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;s30;s31;s32;s32;s39;s32;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;7.6962,-1.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;8.1962,-2.1962,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.6962,-1.3301,0;6.0981,-4.5622,0;8.1962,-.4641,0;-.866,-2.2321,0;5.0981,-2.8301,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-.25,1.299,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;7.0801,-2.2631,0;7.5801,-3.1292,0;2.384,-6.1292,0;1.884,-5.2631,0;4.116,-5.1292,0;3.616,-4.2631,0;.433,-1.4821,0;8.4462,-2.6292,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;
Duplicates	ChEBI184265_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184265_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184265_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184265_s0_p7.sdf