CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184856_s0_p0 (99545)

Formula C₃₈H₇₀NO₁₀P

MW 731.95

InChIKey DBTOZHFBGMHQOG-YUWAKPQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 40

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 7.21

logP 10.2018

PSA 181.49

MR 202.877

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.22467

PM7_Total_Energy_ev -8932.94281

PM7_Electronic_Energy_ev -106022.88161

PM7_Dipole_Debye 3.11545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 731.21

PM7_COSMO_Volue_cubic_ang 1003.75

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 3.060208239022182

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

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

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

InChI 1/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H

InChI_3D 1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b11-9-,17-15-/t34-,35+/m1/s1

AuxInfo 1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,12,31,18,22,29,26,27,23,24,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,12,31,18,22,29,26,27,23,24,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,44,42,45,43,46,49,48,47,50/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31s32;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;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;s38;s39;s39;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,.2321,0;12,-1.2679,0;1.5,-4.3301,0;9.134,-13.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,-.7679,0;1,-3.4641,0;9.134,-12.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,-1.7679,0;9.134,-11.7679,0;2.5,2.5981,0;4.5,2.5981,0;9.134,-2.7679,0;9.134,-10.7679,0;3.5,2.5981,0;9.134,-3.7679,0;9.134,-9.7679,0;9.134,-4.7679,0;9.134,-8.7679,0;9.134,-5.7679,0;9.134,-7.7679,0;9.134,-6.7679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;13,-1.2679,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;11.5,-2.134,0;14,1.7321,0;11.5,-.4019,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.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;8.634,-13.7679,0;9.634,-13.7679,0;9.134,-14.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,-12.7679,0;8.634,-12.7679,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;9.634,-11.7679,0;8.634,-11.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;9.634,-10.7679,0;8.634,-10.7679,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-9.7679,0;8.634,-9.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-8.7679,0;8.634,-8.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9.634,-7.7679,0;8.634,-7.7679,0;8.634,-6.7679,0;9.634,-6.7679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;13.5,-1.2679,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;11,-.4019,0;13.433,2.9821,0;

Duplicates ChEBI184856_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p0.sdf

Formula	C₃₈H₇₀NO₁₀P
MW	731.95
InChIKey	DBTOZHFBGMHQOG-YUWAKPQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	40
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	7.21
logP	10.2018
PSA	181.49
MR	202.877
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.22467
PM7_Total_Energy_ev	-8932.94281
PM7_Electronic_Energy_ev	-106022.88161
PM7_Dipole_Debye	3.11545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	731.21
PM7_COSMO_Volue_cubic_ang	1003.75
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	3.060208239022182
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI	1/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b11-9-,17-15-/t34-,35+/m1/s1
AuxInfo	1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,12,31,18,22,29,26,27,23,24,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,12,31,18,22,29,26,27,23,24,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,44,42,45,43,46,49,48,47,50/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31s32;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;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;s38;s39;s39;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,.2321,0;12,-1.2679,0;1.5,-4.3301,0;9.134,-13.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,-.7679,0;1,-3.4641,0;9.134,-12.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,-1.7679,0;9.134,-11.7679,0;2.5,2.5981,0;4.5,2.5981,0;9.134,-2.7679,0;9.134,-10.7679,0;3.5,2.5981,0;9.134,-3.7679,0;9.134,-9.7679,0;9.134,-4.7679,0;9.134,-8.7679,0;9.134,-5.7679,0;9.134,-7.7679,0;9.134,-6.7679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;13,-1.2679,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;11.5,-2.134,0;14,1.7321,0;11.5,-.4019,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.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;8.634,-13.7679,0;9.634,-13.7679,0;9.134,-14.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,-12.7679,0;8.634,-12.7679,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;9.634,-11.7679,0;8.634,-11.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;9.634,-10.7679,0;8.634,-10.7679,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-9.7679,0;8.634,-9.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-8.7679,0;8.634,-8.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9.634,-7.7679,0;8.634,-7.7679,0;8.634,-6.7679,0;9.634,-6.7679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;13.5,-1.2679,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;11,-.4019,0;13.433,2.9821,0;
Duplicates	ChEBI184856_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p0.sdf