CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184966_s0_p0 (99652)

Formula C₂₃H₄₈NO₉P

MW 513.61

InChIKey XUZBBCVOLRBWDH-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 27

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 4.5718

PSA 167.58

MR 132.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.4439

PM7_Total_Energy_ev -6496.80214

PM7_Electronic_Energy_ev -61693.69875

PM7_Dipole_Debye 2.40886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 538.61

PM7_COSMO_Volue_cubic_ang 679.12

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.3395

PM7_Electronigativity_ev 5.3395

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 3.051510248314246

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-14-methyl-pentadecoxy]propoxy]phosphoryl]oxy-propanoic acid

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

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

InChI 1/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/t20-,21+,22+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,21,23,22,20,1,24,28,25,27,26,29,30,31,33,32,34/E:(1,2)(26,27)(28,29)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,21,23,22,20,1,24,28,27,25,29,26,30,31,33,32,34/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s16;s2s3s14;s15s17;s18s19;s20;d1;;s1;s23;;s4s22;s17s18;s16;s19;d26s29s32s33;s2;s2;s2;s3;s3;s3;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;s21;s22;s23;s24;s24;s27;s28;s29;/rC:;-16.7583,-3.0263,0;-16.3923,-4.3923,0;-7.0622,1.768,0;-12.8923,1.6699,0;-13.3923,.8038,0;-12.3923,2.5359,0;-13.8923,-.0622,0;-11.5263,2.0359,0;-14.3923,-.9282,0;-10.6603,1.5359,0;-14.8923,-1.7942,0;-9.7942,1.0359,0;-15.3923,-2.6603,0;-8.9282,.5359,0;-1,-1.7321,0;-7.1962,-.4641,0;-5.4641,-1.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-15.8923,-3.5263,0;-8.0622,.0359,0;-4.5981,-1.9641,0;.366,-1.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-4.0981,-1.0981,0;-2.5,-4.3301,0;-7.5622,.9019,0;-6.3301,-.9641,0;-1.5,-2.5981,0;-2.866,-2.9641,0;-2,-3.4641,0;-17.0083,-3.4593,0;-16.5083,-2.5933,0;-17.1913,-2.7763,0;-16.8253,-4.1423,0;-15.9593,-4.6423,0;-16.6423,-4.8253,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-13.3253,1.9199,0;-12.4593,1.4199,0;-13.8253,1.0538,0;-12.9593,.5538,0;-12.8253,2.7859,0;-12.1423,2.9689,0;-14.3253,.1878,0;-13.4593,-.3122,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-14.8253,-.6782,0;-13.9593,-1.1782,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-15.3253,-1.5442,0;-14.4593,-2.0442,0;-9.5442,1.4689,0;-10.0442,.6029,0;-15.8253,-2.4103,0;-14.9593,-2.9103,0;-8.6782,.9689,0;-9.1782,.1029,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-.933,-.616,0;-15.4593,-3.7763,0;-8.3122,-.3971,0;-4.8481,-2.3971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-4.3481,-.6651,0;-2.25,-4.7631,0;

Duplicates ChEBI184966_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p0.sdf

Formula	C₂₃H₄₈NO₉P
MW	513.61
InChIKey	XUZBBCVOLRBWDH-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	27
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	4.5718
PSA	167.58
MR	132.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.4439
PM7_Total_Energy_ev	-6496.80214
PM7_Electronic_Energy_ev	-61693.69875
PM7_Dipole_Debye	2.40886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	538.61
PM7_COSMO_Volue_cubic_ang	679.12
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.3395
PM7_Electronigativity_ev	5.3395
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	3.051510248314246
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-14-methyl-pentadecoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCC(C)C)OC)O)N)O
Canonical_SMILES	CO[C@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)CCCCCCCCCCCC(C)C
InChI	1/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/t20-,21+,22+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,21,23,22,20,1,24,28,25,27,26,29,30,31,33,32,34/E:(1,2)(26,27)(28,29)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,21,23,22,20,1,24,28,27,25,29,26,30,31,33,32,34/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s16;s2s3s14;s15s17;s18s19;s20;d1;;s1;s23;;s4s22;s17s18;s16;s19;d26s29s32s33;s2;s2;s2;s3;s3;s3;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;s21;s22;s23;s24;s24;s27;s28;s29;/rC:;-16.7583,-3.0263,0;-16.3923,-4.3923,0;-7.0622,1.768,0;-12.8923,1.6699,0;-13.3923,.8038,0;-12.3923,2.5359,0;-13.8923,-.0622,0;-11.5263,2.0359,0;-14.3923,-.9282,0;-10.6603,1.5359,0;-14.8923,-1.7942,0;-9.7942,1.0359,0;-15.3923,-2.6603,0;-8.9282,.5359,0;-1,-1.7321,0;-7.1962,-.4641,0;-5.4641,-1.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-15.8923,-3.5263,0;-8.0622,.0359,0;-4.5981,-1.9641,0;.366,-1.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-4.0981,-1.0981,0;-2.5,-4.3301,0;-7.5622,.9019,0;-6.3301,-.9641,0;-1.5,-2.5981,0;-2.866,-2.9641,0;-2,-3.4641,0;-17.0083,-3.4593,0;-16.5083,-2.5933,0;-17.1913,-2.7763,0;-16.8253,-4.1423,0;-15.9593,-4.6423,0;-16.6423,-4.8253,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-13.3253,1.9199,0;-12.4593,1.4199,0;-13.8253,1.0538,0;-12.9593,.5538,0;-12.8253,2.7859,0;-12.1423,2.9689,0;-14.3253,.1878,0;-13.4593,-.3122,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-14.8253,-.6782,0;-13.9593,-1.1782,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-15.3253,-1.5442,0;-14.4593,-2.0442,0;-9.5442,1.4689,0;-10.0442,.6029,0;-15.8253,-2.4103,0;-14.9593,-2.9103,0;-8.6782,.9689,0;-9.1782,.1029,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-.933,-.616,0;-15.4593,-3.7763,0;-8.3122,-.3971,0;-4.8481,-2.3971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-4.3481,-.6651,0;-2.25,-4.7631,0;
Duplicates	ChEBI184966_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p0.sdf