CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179122_s0_p0 (95170)

Formula C₄₀H₇₄NO₁₀P

MW 760

InChIKey WMHYXHCGCVISIK-NKLPNJHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.2

logP 10.982

PSA 181.49

MR 212.491

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -612.63622

PM7_Total_Energy_ev -9232.7975

PM7_Electronic_Energy_ev -121138.55719

PM7_Dipole_Debye 3.42192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 694.27

PM7_COSMO_Volue_cubic_ang 1083.21

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.85550516175334

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N

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

InChI 1/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36-37H,3-9,11,13-15,17,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H

InChI_3D 1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36-37H,3-9,11,13-15,17,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,18-16-/t36-,37+/m1/s1

AuxInfo 1/1/N:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,35,4,33,12,31,18,29,22,27,26,23,24,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,35,4,33,12,31,18,29,22,27,26,23,24,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;6,-.2679,0;1.5,-4.3301,0;9.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,18.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,17.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,16.2321,0;9.866,9.2321,0;9.866,15.2321,0;9.866,10.2321,0;9.866,14.2321,0;9.866,11.2321,0;9.866,13.2321,0;9.866,12.2321,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;5.134,.2321,0;9,-2.2679,0;6.866,.2321,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,20.2321,0;9.366,20.2321,0;9.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,19.2321,0;10.366,19.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,18.2321,0;10.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,17.2321,0;10.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,12.2321,0;9.366,12.2321,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;6,-1.7679,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;6.866,.7321,0;10.25,-1.701,0;

Duplicates ChEBI179122_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179122_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179122_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179122_s0_p0.sdf

Formula	C₄₀H₇₄NO₁₀P
MW	760
InChIKey	WMHYXHCGCVISIK-NKLPNJHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.2
logP	10.982
PSA	181.49
MR	212.491
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-612.63622
PM7_Total_Energy_ev	-9232.7975
PM7_Electronic_Energy_ev	-121138.55719
PM7_Dipole_Debye	3.42192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	694.27
PM7_COSMO_Volue_cubic_ang	1083.21
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.85550516175334
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36-37H,3-9,11,13-15,17,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36-37H,3-9,11,13-15,17,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,18-16-/t36-,37+/m1/s1
AuxInfo	1/1/N:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,35,4,33,12,31,18,29,22,27,26,23,24,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,35,4,33,12,31,18,29,22,27,26,23,24,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;6,-.2679,0;1.5,-4.3301,0;9.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,18.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,17.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,16.2321,0;9.866,9.2321,0;9.866,15.2321,0;9.866,10.2321,0;9.866,14.2321,0;9.866,11.2321,0;9.866,13.2321,0;9.866,12.2321,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;5.134,.2321,0;9,-2.2679,0;6.866,.2321,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,20.2321,0;9.366,20.2321,0;9.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,19.2321,0;10.366,19.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,18.2321,0;10.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,17.2321,0;10.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,12.2321,0;9.366,12.2321,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;6,-1.7679,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;6.866,.7321,0;10.25,-1.701,0;
Duplicates	ChEBI179122_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179122_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179122_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179122_s0_p0.sdf