CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185418_s0_p0 (100047)

Formula C₂₉H₅₂NO₁₂P

MW 637.7

InChIKey VIJFPBAJWYVKSQ-YESWCKIVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.97

logP 5.0647

PSA 218.79

MR 161.449

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -634.09648

PM7_Total_Energy_ev -8173.96439

PM7_Electronic_Energy_ev -87724.05306

PM7_Dipole_Debye 5.1256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 605.72

PM7_COSMO_Volue_cubic_ang 804.71

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 3.1391646725440805

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/b16-15+/t24-,25+,26-/m0/s1

AuxInfo 1/1/N:7,10,13,15,17,19,21,23,22,20,18,16,14,11,1,2,8,12,9,3,25,26,24,27,29,28,4,5,6,30,31,37,32,33,34,36,35,38,39,42,41,40,43/E:(35,36)(37,38)/F:7,10,13,15,17,19,21,23,22,20,18,16,14,11,1,2,8,12,9,3,25,26,24,27,29,28,4,5,6,30,31,37,32,33,36,34,38,35,39,42,41,40,43/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;s2s12;s6s24;s25s26;s28;d3;d4;d5;d6;;s6;s27;;s4s25;s5s29;s24;s26;d35s38s41s42;s1;s2;s3;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;s28;s29;s30;s30;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;4.9641,-.5981,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;4.9641,.4019,0;6.4641,-3.1962,0;5.8301,-1.0981,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;3.8481,.201,0;3.0981,-.2321,0;6.2631,-.8481,0;-1.299,-1.9821,0;6.5981,-4.5622,0;

Duplicates ChEBI185418_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p0.sdf

Formula	C₂₉H₅₂NO₁₂P
MW	637.7
InChIKey	VIJFPBAJWYVKSQ-YESWCKIVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.97
logP	5.0647
PSA	218.79
MR	161.449
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-634.09648
PM7_Total_Energy_ev	-8173.96439
PM7_Electronic_Energy_ev	-87724.05306
PM7_Dipole_Debye	5.1256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	605.72
PM7_COSMO_Volue_cubic_ang	804.71
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	3.1391646725440805
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/b16-15+/t24-,25+,26-/m0/s1
AuxInfo	1/1/N:7,10,13,15,17,19,21,23,22,20,18,16,14,11,1,2,8,12,9,3,25,26,24,27,29,28,4,5,6,30,31,37,32,33,34,36,35,38,39,42,41,40,43/E:(35,36)(37,38)/F:7,10,13,15,17,19,21,23,22,20,18,16,14,11,1,2,8,12,9,3,25,26,24,27,29,28,4,5,6,30,31,37,32,33,36,34,38,35,39,42,41,40,43/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;s2s12;s6s24;s25s26;s28;d3;d4;d5;d6;;s6;s27;;s4s25;s5s29;s24;s26;d35s38s41s42;s1;s2;s3;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;s28;s29;s30;s30;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;4.9641,-.5981,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;4.9641,.4019,0;6.4641,-3.1962,0;5.8301,-1.0981,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;3.8481,.201,0;3.0981,-.2321,0;6.2631,-.8481,0;-1.299,-1.9821,0;6.5981,-4.5622,0;
Duplicates	ChEBI185418_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p0.sdf