CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188068_s0_p0 (102435)

Formula C₂₅H₄₈NO₉P

MW 537.63

InChIKey KDKUPWGASYOIMK-SCXYCHFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 29

Unbranched_Chain 18

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 1

XLogP3 0

XLogP 1.86

logP 5.5639

PSA 175.42

MR 140.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.06825

PM7_Total_Energy_ev -6742.88562

PM7_Electronic_Energy_ev -63620.66972

PM7_Dipole_Debye 1.15509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 570.11

PM7_COSMO_Volue_cubic_ang 700.78

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.8076426212070316

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

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

InChI 1/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h10-11,22-23,27H,2-9,12-21,26H2,1H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h10-11,22-23,27H,2-9,12-21,26H2,1H3,(H,29,30)(H,31,32)/b11-10-/t22-,23+/m1/s1

AuxInfo 1/1/N:5,9,13,17,20,19,15,11,7,2,1,6,10,14,18,16,12,8,22,23,21,25,24,3,4,26,31,27,28,30,29,32,33,35,34,36/E:(29,30)(31,32)/F:5,9,13,17,20,19,15,11,7,2,1,6,10,14,18,16,12,8,22,23,21,25,24,3,4,26,31,27,30,28,32,29,33,35,34,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17s19;;;;s4s21;s22s23;s24;d3;d4;;s4;s25;;s3s22;s21;s23;d29s32s34s35;s1;s2;s5;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s30;s31;s32;/rC:;-.5,-.866,0;-4,6.9282,0;-9.5981,8.8923,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-10.9641,9.2583,0;-3.5,7.7942,0;-10.0981,8.0263,0;-8,12.1244,0;-8.5981,8.8923,0;-6.866,8.1603,0;-6.634,11.7583,0;-5,6.9282,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.3481,10.1913,0;-5.567,8.9103,0;-10.9641,8.7583,0;-11.3971,9.5083,0;-8.3481,8.4593,0;-6.866,7.6603,0;-6.634,12.2583,0;

Duplicates ChEBI188068_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188068_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188068_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188068_s0_p0.sdf

Formula	C₂₅H₄₈NO₉P
MW	537.63
InChIKey	KDKUPWGASYOIMK-SCXYCHFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	29
Unbranched_Chain	18
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	1
XLogP3	0
XLogP	1.86
logP	5.5639
PSA	175.42
MR	140.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.06825
PM7_Total_Energy_ev	-6742.88562
PM7_Electronic_Energy_ev	-63620.66972
PM7_Dipole_Debye	1.15509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	570.11
PM7_COSMO_Volue_cubic_ang	700.78
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.8076426212070316
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h10-11,22-23,27H,2-9,12-21,26H2,1H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h10-11,22-23,27H,2-9,12-21,26H2,1H3,(H,29,30)(H,31,32)/b11-10-/t22-,23+/m1/s1
AuxInfo	1/1/N:5,9,13,17,20,19,15,11,7,2,1,6,10,14,18,16,12,8,22,23,21,25,24,3,4,26,31,27,28,30,29,32,33,35,34,36/E:(29,30)(31,32)/F:5,9,13,17,20,19,15,11,7,2,1,6,10,14,18,16,12,8,22,23,21,25,24,3,4,26,31,27,30,28,32,29,33,35,34,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17s19;;;;s4s21;s22s23;s24;d3;d4;;s4;s25;;s3s22;s21;s23;d29s32s34s35;s1;s2;s5;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s30;s31;s32;/rC:;-.5,-.866,0;-4,6.9282,0;-9.5981,8.8923,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-10.9641,9.2583,0;-3.5,7.7942,0;-10.0981,8.0263,0;-8,12.1244,0;-8.5981,8.8923,0;-6.866,8.1603,0;-6.634,11.7583,0;-5,6.9282,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.3481,10.1913,0;-5.567,8.9103,0;-10.9641,8.7583,0;-11.3971,9.5083,0;-8.3481,8.4593,0;-6.866,7.6603,0;-6.634,12.2583,0;
Duplicates	ChEBI188068_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188068_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188068_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188068_s0_p0.sdf