CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184938_s0_p0 (99628)

Formula C₂₃H₄₈NO₉P

MW 513.61

InChIKey BIHKFDAWQKZWQX-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 28

Unbranched_Chain 14

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 1.62

logP 4.7159

PSA 167.58

MR 132.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.75188

PM7_Total_Energy_ev -6496.65898

PM7_Electronic_Energy_ev -59235.44107

PM7_Dipole_Debye 5.51172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 561.85

PM7_COSMO_Volue_cubic_ang 662.68

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 3.005061304347826

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

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

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

InChI 1/C23H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h20-22,25H,3-19,24H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h20-22,25H,3-19,24H2,1-2H3,(H,26,27)(H,28,29)/t20-,21+,22+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,18,17,23,22,21,1,24,28,25,27,26,29,30,31,33,32,34/E:(26,27)(28,29)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,18,17,23,22,21,1,24,28,27,25,29,26,30,31,33,32,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;;;;;s1s17;s16s18;s19s20;s21;d1;;s1;s23;;s3s22;s18s19;s17;s20;d26s29s32s33;s2;s2;s2;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;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s27;s28;s29;/rC:;-20.1865,7.0359,0;-7.0622,1.768,0;-19.3205,6.5359,0;-18.4545,6.0359,0;-17.5885,5.5359,0;-16.7224,5.0359,0;-15.8564,4.5359,0;-14.9904,4.0359,0;-14.1244,3.5359,0;-13.2583,3.0359,0;-12.3923,2.5359,0;-11.5263,2.0359,0;-10.6603,1.5359,0;-9.7942,1.0359,0;-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;-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;-20.4365,6.6029,0;-19.9365,7.4689,0;-20.6196,7.2859,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-19.0705,6.9689,0;-19.5705,6.1029,0;-18.2045,6.4689,0;-18.7045,5.6029,0;-17.3385,5.9689,0;-17.8385,5.1029,0;-16.4724,5.4689,0;-16.9724,4.6029,0;-15.6064,4.9689,0;-16.1064,4.1029,0;-14.7404,4.4689,0;-15.2404,3.6029,0;-13.8744,3.9689,0;-14.3744,3.1029,0;-13.0083,3.4689,0;-13.5083,2.6029,0;-12.1423,2.9689,0;-12.6423,2.1029,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-9.5442,1.4689,0;-10.0442,.6029,0;-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;-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 ChEBI184938_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184938_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184938_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184938_s0_p0.sdf

Formula	C₂₃H₄₈NO₉P
MW	513.61
InChIKey	BIHKFDAWQKZWQX-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	28
Unbranched_Chain	14
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	1.62
logP	4.7159
PSA	167.58
MR	132.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.75188
PM7_Total_Energy_ev	-6496.65898
PM7_Electronic_Energy_ev	-59235.44107
PM7_Dipole_Debye	5.51172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	561.85
PM7_COSMO_Volue_cubic_ang	662.68
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	3.005061304347826
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyhexadecoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCCCC)OC)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C23H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h20-22,25H,3-19,24H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h20-22,25H,3-19,24H2,1-2H3,(H,26,27)(H,28,29)/t20-,21+,22+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,18,17,23,22,21,1,24,28,25,27,26,29,30,31,33,32,34/E:(26,27)(28,29)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,18,17,23,22,21,1,24,28,27,25,29,26,30,31,33,32,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;;;;;s1s17;s16s18;s19s20;s21;d1;;s1;s23;;s3s22;s18s19;s17;s20;d26s29s32s33;s2;s2;s2;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;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s27;s28;s29;/rC:;-20.1865,7.0359,0;-7.0622,1.768,0;-19.3205,6.5359,0;-18.4545,6.0359,0;-17.5885,5.5359,0;-16.7224,5.0359,0;-15.8564,4.5359,0;-14.9904,4.0359,0;-14.1244,3.5359,0;-13.2583,3.0359,0;-12.3923,2.5359,0;-11.5263,2.0359,0;-10.6603,1.5359,0;-9.7942,1.0359,0;-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;-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;-20.4365,6.6029,0;-19.9365,7.4689,0;-20.6196,7.2859,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-19.0705,6.9689,0;-19.5705,6.1029,0;-18.2045,6.4689,0;-18.7045,5.6029,0;-17.3385,5.9689,0;-17.8385,5.1029,0;-16.4724,5.4689,0;-16.9724,4.6029,0;-15.6064,4.9689,0;-16.1064,4.1029,0;-14.7404,4.4689,0;-15.2404,3.6029,0;-13.8744,3.9689,0;-14.3744,3.1029,0;-13.0083,3.4689,0;-13.5083,2.6029,0;-12.1423,2.9689,0;-12.6423,2.1029,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-9.5442,1.4689,0;-10.0442,.6029,0;-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;-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	ChEBI184938_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184938_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184938_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184938_s0_p0.sdf