CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191889_s0_p0 (105610)

Formula C₂₂H₄₄NO₈P

MW 481.57

InChIKey NHHCXOCBELHLLQ-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 26

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 5.2146

PSA 158.35

MR 126.115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.76742

PM7_Total_Energy_ev -6024.28487

PM7_Electronic_Energy_ev -53662.38458

PM7_Dipole_Debye 1.36933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 514.99

PM7_COSMO_Volue_cubic_ang 621.64

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.6476489560875978

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=COCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCCCCCCCCC

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

InChI 1/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/b16-15-/t20-,21+/m1/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,17,15,13,11,9,7,5,1,2,19,20,18,22,21,3,23,27,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:4,6,8,10,12,14,16,17,15,13,11,9,7,5,1,2,19,20,18,22,21,3,23,27,26,24,28,25,29,31,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;;;s3s18;s19s20;s21;d3;;s3;s22;;s2s19;s18;s20;d25s28s30s31;s1;s2;s4;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;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;s27;s28;/rC:;-.5,-.866,0;.5981,-6.6962,0;-7,12.1244,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-.134,-3.9641,0;-3.366,-5.5622,0;0,-1.7321,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;.299,-3.7141,0;-3.799,-5.8122,0;

Duplicates ChEBI191889_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p0.sdf

Formula	C₂₂H₄₄NO₈P
MW	481.57
InChIKey	NHHCXOCBELHLLQ-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	26
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	5.2146
PSA	158.35
MR	126.115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.76742
PM7_Total_Energy_ev	-6024.28487
PM7_Electronic_Energy_ev	-53662.38458
PM7_Dipole_Debye	1.36933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	514.99
PM7_COSMO_Volue_cubic_ang	621.64
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.6476489560875978
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=COCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/b16-15-/t20-,21+/m1/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,17,15,13,11,9,7,5,1,2,19,20,18,22,21,3,23,27,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:4,6,8,10,12,14,16,17,15,13,11,9,7,5,1,2,19,20,18,22,21,3,23,27,26,24,28,25,29,31,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;;;s3s18;s19s20;s21;d3;;s3;s22;;s2s19;s18;s20;d25s28s30s31;s1;s2;s4;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;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;s27;s28;/rC:;-.5,-.866,0;.5981,-6.6962,0;-7,12.1244,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-.134,-3.9641,0;-3.366,-5.5622,0;0,-1.7321,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;.299,-3.7141,0;-3.799,-5.8122,0;
Duplicates	ChEBI191889_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p0.sdf