CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185083_s0_p0 (99749)

Formula C₃₁H₅₂NO₁₂P

MW 661.73

InChIKey RTHWNGXHFQYYOB-WUPVYKDLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.92

logP 5.8291

PSA 215.63

MR 169.628

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.74576

PM7_Total_Energy_ev -8419.06525

PM7_Electronic_Energy_ev -95070.69379

PM7_Dipole_Debye 4.3657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 610.28

PM7_COSMO_Volue_cubic_ang 857.17

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 3.527726783625731

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C31H52NO12P/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/h9-10,17-18,22,27-28H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C31H52NO12P/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/h9-10,17-18,22,27-28H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/b10-9-,18-17+/t27-,28+/m1/s1

AuxInfo 1/1/N:10,16,20,24,26,22,18,12,4,3,11,17,21,25,23,19,1,2,14,13,15,5,28,29,27,6,31,30,7,8,9,32,33,34,35,36,37,39,38,40,41,44,43,42,45/E:(37,38)(39,40)/F:10,16,20,24,26,22,18,12,4,3,11,17,21,25,23,19,1,2,14,13,15,5,28,29,27,6,31,30,7,8,9,32,33,34,35,36,39,37,40,38,41,44,43,42,45/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8s13;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21s23;s22s24;;;;s9s27;s28s29;s30;d5;d6;d7;d8;d9;;s9;;s7s28;s8s31;s27;s29;d38s40s43s44;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;s31;s32;s32;s39;s40;/rC:;-.5,-.866,0;4.1603,-10.3301,0;5.0263,-9.8301,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;-4.7321,-.7321,0;11.9545,-13.8301,0;3.2942,-9.8301,0;5.8923,-10.3301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;11.0885,-13.3301,0;2.4282,-9.3301,0;6.7583,-10.8301,0;-1.0359,-7.3301,0;10.2224,-12.8301,0;1.5622,-8.8301,0;7.6244,-11.3301,0;-.1699,-7.8301,0;9.3564,-12.3301,0;.6962,-8.3301,0;8.4904,-11.8301,0;-6.0981,-1.0981,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-5.5981,-.2321,0;-4.5,-4.3301,0;-5.0981,.634,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-3.866,-.2321,0;-7.9641,-2.3301,0;-4.7321,-1.7321,0;-7.5981,-3.6962,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.5981,-1.9641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;4.1603,-10.8301,0;5.0263,-9.3301,0;-.25,1.299,0;11.7045,-14.2631,0;12.2045,-13.3971,0;12.3875,-14.0801,0;3.5442,-9.3971,0;3.0442,-10.2631,0;5.6423,-10.7631,0;6.1423,-9.8971,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;11.3385,-12.8971,0;10.8385,-13.7631,0;2.6782,-8.8971,0;2.1782,-9.7631,0;6.5083,-11.2631,0;7.0083,-10.3971,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;10.4724,-12.3971,0;9.9724,-13.2631,0;1.8122,-8.3971,0;1.3122,-9.2631,0;7.3744,-11.7631,0;7.8744,-10.8971,0;-.4199,-8.2631,0;.0801,-7.3971,0;9.6064,-11.8971,0;9.1064,-12.7631,0;.9462,-7.8971,0;.4462,-8.7631,0;8.2404,-12.2631,0;8.7404,-11.3971,0;-6.5311,-.8481,0;-5.6651,-1.3481,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-6.0311,.0179,0;-4.75,-4.7631,0;-4.5981,.634,0;-5.3481,1.067,0;-4.299,-1.9821,0;-8.0981,-3.6962,0;

Duplicates ChEBI185083_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185083_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185083_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185083_s0_p0.sdf

Formula	C₃₁H₅₂NO₁₂P
MW	661.73
InChIKey	RTHWNGXHFQYYOB-WUPVYKDLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.92
logP	5.8291
PSA	215.63
MR	169.628
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.74576
PM7_Total_Energy_ev	-8419.06525
PM7_Electronic_Energy_ev	-95070.69379
PM7_Dipole_Debye	4.3657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	610.28
PM7_COSMO_Volue_cubic_ang	857.17
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	3.527726783625731
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(=O)CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C31H52NO12P/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/h9-10,17-18,22,27-28H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C31H52NO12P/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/h9-10,17-18,22,27-28H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/b10-9-,18-17+/t27-,28+/m1/s1
AuxInfo	1/1/N:10,16,20,24,26,22,18,12,4,3,11,17,21,25,23,19,1,2,14,13,15,5,28,29,27,6,31,30,7,8,9,32,33,34,35,36,37,39,38,40,41,44,43,42,45/E:(37,38)(39,40)/F:10,16,20,24,26,22,18,12,4,3,11,17,21,25,23,19,1,2,14,13,15,5,28,29,27,6,31,30,7,8,9,32,33,34,35,36,39,37,40,38,41,44,43,42,45/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8s13;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21s23;s22s24;;;;s9s27;s28s29;s30;d5;d6;d7;d8;d9;;s9;;s7s28;s8s31;s27;s29;d38s40s43s44;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;s31;s32;s32;s39;s40;/rC:;-.5,-.866,0;4.1603,-10.3301,0;5.0263,-9.8301,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;-4.7321,-.7321,0;11.9545,-13.8301,0;3.2942,-9.8301,0;5.8923,-10.3301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;11.0885,-13.3301,0;2.4282,-9.3301,0;6.7583,-10.8301,0;-1.0359,-7.3301,0;10.2224,-12.8301,0;1.5622,-8.8301,0;7.6244,-11.3301,0;-.1699,-7.8301,0;9.3564,-12.3301,0;.6962,-8.3301,0;8.4904,-11.8301,0;-6.0981,-1.0981,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-5.5981,-.2321,0;-4.5,-4.3301,0;-5.0981,.634,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-3.866,-.2321,0;-7.9641,-2.3301,0;-4.7321,-1.7321,0;-7.5981,-3.6962,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.5981,-1.9641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;4.1603,-10.8301,0;5.0263,-9.3301,0;-.25,1.299,0;11.7045,-14.2631,0;12.2045,-13.3971,0;12.3875,-14.0801,0;3.5442,-9.3971,0;3.0442,-10.2631,0;5.6423,-10.7631,0;6.1423,-9.8971,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;11.3385,-12.8971,0;10.8385,-13.7631,0;2.6782,-8.8971,0;2.1782,-9.7631,0;6.5083,-11.2631,0;7.0083,-10.3971,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;10.4724,-12.3971,0;9.9724,-13.2631,0;1.8122,-8.3971,0;1.3122,-9.2631,0;7.3744,-11.7631,0;7.8744,-10.8971,0;-.4199,-8.2631,0;.0801,-7.3971,0;9.6064,-11.8971,0;9.1064,-12.7631,0;.9462,-7.8971,0;.4462,-8.7631,0;8.2404,-12.2631,0;8.7404,-11.3971,0;-6.5311,-.8481,0;-5.6651,-1.3481,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-6.0311,.0179,0;-4.75,-4.7631,0;-4.5981,.634,0;-5.3481,1.067,0;-4.299,-1.9821,0;-8.0981,-3.6962,0;
Duplicates	ChEBI185083_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185083_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185083_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185083_s0_p0.sdf