CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185086_s0_p0 (99752)

Formula C₃₆H₆₂NO₁₀P

MW 699.86

InChIKey CSIWWWUMEQKZRR-DHZUSWRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 36

Unbranched_Chain 17

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 2

XLogP3 0

XLogP 4.91

logP 8.9736

PSA 181.49

MR 192.315

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.7076

PM7_Total_Energy_ev -8577.62034

PM7_Electronic_Energy_ev -102669.67537

PM7_Dipole_Debye 3.12372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 658.71

PM7_COSMO_Volue_cubic_ang 924.69

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.8526484808161454

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-dodecanoyloxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

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

InChI 1/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,28,18,26,22,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,28,18,26,22,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,42,40,43,41,44,47,46,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29s30;;;;s11s32;s33s34;s35;d9;d10;d11;;s11;;s9s33;s10s36;s32;s34;d41s43s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s36;s37;s37;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;5.5,.5981,0;-2,-3.4641,0;9.366,16.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,15.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,14.0981,0;9.366,8.0981,0;9.366,13.0981,0;9.366,9.0981,0;9.366,12.0981,0;9.366,10.0981,0;9.366,11.0981,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;4.634,1.0981,0;8.5,-1.4019,0;6.366,1.0981,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,16.0981,0;8.866,16.0981,0;9.366,16.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,15.0981,0;9.866,15.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,14.0981,0;9.866,14.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,11.0981,0;9.866,11.0981,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;5.5,-.9019,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;6.366,1.5981,0;9.75,-.8349,0;

Duplicates ChEBI185086_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185086_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185086_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185086_s0_p0.sdf

Formula	C₃₆H₆₂NO₁₀P
MW	699.86
InChIKey	CSIWWWUMEQKZRR-DHZUSWRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	36
Unbranched_Chain	17
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	2
XLogP3	0
XLogP	4.91
logP	8.9736
PSA	181.49
MR	192.315
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.7076
PM7_Total_Energy_ev	-8577.62034
PM7_Electronic_Energy_ev	-102669.67537
PM7_Dipole_Debye	3.12372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	658.71
PM7_COSMO_Volue_cubic_ang	924.69
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.8526484808161454
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-dodecanoyloxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,28,18,26,22,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,28,18,26,22,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,42,40,43,41,44,47,46,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29s30;;;;s11s32;s33s34;s35;d9;d10;d11;;s11;;s9s33;s10s36;s32;s34;d41s43s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s36;s37;s37;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;5.5,.5981,0;-2,-3.4641,0;9.366,16.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,15.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,14.0981,0;9.366,8.0981,0;9.366,13.0981,0;9.366,9.0981,0;9.366,12.0981,0;9.366,10.0981,0;9.366,11.0981,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;4.634,1.0981,0;8.5,-1.4019,0;6.366,1.0981,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,16.0981,0;8.866,16.0981,0;9.366,16.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,15.0981,0;9.866,15.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,14.0981,0;9.866,14.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,11.0981,0;9.866,11.0981,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;5.5,-.9019,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;6.366,1.5981,0;9.75,-.8349,0;
Duplicates	ChEBI185086_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185086_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185086_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185086_s0_p0.sdf