CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185989_s0_p0 (100564)

Formula C₁₉H₃₈NO₉P

MW 455.48

InChIKey JHFVXCSIKSVHNN-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 24

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 3.4473

PSA 175.42

MR 112.368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.31723

PM7_Total_Energy_ev -5870.80672

PM7_Electronic_Energy_ev -52764.76134

PM7_Dipole_Debye 3.30781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 443.56

PM7_COSMO_Volue_cubic_ang 577.76

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 2.9246913905887317

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-tridecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)O

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m1/s1

AuxInfo 1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,16,17,15,19,18,1,2,20,25,21,22,24,23,26,27,29,28,30/E:(23,24)(25,26)/F:3,5,7,9,11,13,14,12,10,8,6,4,16,17,15,19,18,1,2,20,25,21,24,22,26,23,27,29,28,30/rA:68cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;;;s2s15;s16s17;s18;d1;d2;;s2;s19;;s1s16;s15;s17;d23s26s28s29;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s24;s25;s26;/rC:;-1.0981,5.8301,0;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;-.799,2.8481,0;3.299,4.9462,0;

Duplicates ChEBI185989_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p0.sdf

Formula	C₁₉H₃₈NO₉P
MW	455.48
InChIKey	JHFVXCSIKSVHNN-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	24
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	3.4473
PSA	175.42
MR	112.368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.31723
PM7_Total_Energy_ev	-5870.80672
PM7_Electronic_Energy_ev	-52764.76134
PM7_Dipole_Debye	3.30781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	443.56
PM7_COSMO_Volue_cubic_ang	577.76
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	2.9246913905887317
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-tridecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m1/s1
AuxInfo	1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,16,17,15,19,18,1,2,20,25,21,22,24,23,26,27,29,28,30/E:(23,24)(25,26)/F:3,5,7,9,11,13,14,12,10,8,6,4,16,17,15,19,18,1,2,20,25,21,24,22,26,23,27,29,28,30/rA:68cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;;;s2s15;s16s17;s18;d1;d2;;s2;s19;;s1s16;s15;s17;d23s26s28s29;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s24;s25;s26;/rC:;-1.0981,5.8301,0;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;-.799,2.8481,0;3.299,4.9462,0;
Duplicates	ChEBI185989_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p0.sdf