CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183048_s0_p0 (97932)

Formula C₂₁H₄₄NO₇P

MW 453.55

InChIKey QTRKEVCYNOOTGW-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 23

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.5045

PSA 130.28

MR 120.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.32532

PM7_Total_Energy_ev -5605.06265

PM7_Electronic_Energy_ev -55326.43438

PM7_Dipole_Debye 3.49818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 429.29

PM7_COSMO_Volue_cubic_ang 628.06

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.21

PM7_Global_Hardness_ev 4.605

PM7_Global_Softness_ev 0.21715526601520088

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.15125

PM7_Electrophilicity_ev 2.4374206297502714

OPENEYE_Name 2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxy-13-methyl-tetradec-6-enoxy]propyl] hydrogen phosphate

SMILES C(=CCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCC(C)C

Canonical_SMILES NCCO[P@@](=O)(OC[C@@H](COC[C@H](CCC/C=CCCCCCC(C)C)OC)O)O

InChI 1/C21H44NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h5,7,19-21,23H,4,6,8-18,22H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H44NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h5,7,19-21,23H,4,6,8-18,22H2,1-3H3,(H,24,25)/b7-5-/t20-,21+/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,8,2,10,7,11,9,12,13,14,15,17,18,16,19,21,20,22,24,23,25,26,27,28,29,30/E:(1,2)(24,25)/F:3,4,5,6,1,8,2,10,7,11,9,12,13,14,15,17,18,16,19,21,20,22,24,25,23,26,27,28,29,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s6;s7;s8;s10;s11;s9;;s14;;;;s3s4s12;s13s16;s17s18;s14;;s21;;s5s20;s16s17;s15;s18;d23s25s28s29;s1;s2;s3;s3;s3;s4;s4;s4;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;s20;s21;s22;s22;s24;s25;/rC:;-.5,-.866,0;-3.866,4.6962,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3.5,-.866,0;-11.5,-3.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-3,5.1962,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-12.5,-.866,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-1.366,0;-3.5,-.366,0;-11,-3.866,0;-12,-3.866,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-2.567,5.4462,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-8.067,-2.116,0;-11.933,.384,0;

Duplicates ChEBI183048_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183048_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183048_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183048_s0_p0.sdf

Formula	C₂₁H₄₄NO₇P
MW	453.55
InChIKey	QTRKEVCYNOOTGW-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	23
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.5045
PSA	130.28
MR	120.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.32532
PM7_Total_Energy_ev	-5605.06265
PM7_Electronic_Energy_ev	-55326.43438
PM7_Dipole_Debye	3.49818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	429.29
PM7_COSMO_Volue_cubic_ang	628.06
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.21
PM7_Global_Hardness_ev	4.605
PM7_Global_Softness_ev	0.21715526601520088
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.15125
PM7_Electrophilicity_ev	2.4374206297502714
OPENEYE_Name	2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxy-13-methyl-tetradec-6-enoxy]propyl] hydrogen phosphate
SMILES	C(=CCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCC(C)C
Canonical_SMILES	NCCO[P@@](=O)(OC[C@@H](COC[C@H](CCC/C=CCCCCCC(C)C)OC)O)O
InChI	1/C21H44NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h5,7,19-21,23H,4,6,8-18,22H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H44NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h5,7,19-21,23H,4,6,8-18,22H2,1-3H3,(H,24,25)/b7-5-/t20-,21+/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,8,2,10,7,11,9,12,13,14,15,17,18,16,19,21,20,22,24,23,25,26,27,28,29,30/E:(1,2)(24,25)/F:3,4,5,6,1,8,2,10,7,11,9,12,13,14,15,17,18,16,19,21,20,22,24,25,23,26,27,28,29,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s6;s7;s8;s10;s11;s9;;s14;;;;s3s4s12;s13s16;s17s18;s14;;s21;;s5s20;s16s17;s15;s18;d23s25s28s29;s1;s2;s3;s3;s3;s4;s4;s4;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;s20;s21;s22;s22;s24;s25;/rC:;-.5,-.866,0;-3.866,4.6962,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3.5,-.866,0;-11.5,-3.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-3,5.1962,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-12.5,-.866,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-1.366,0;-3.5,-.366,0;-11,-3.866,0;-12,-3.866,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-2.567,5.4462,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-8.067,-2.116,0;-11.933,.384,0;
Duplicates	ChEBI183048_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183048_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183048_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183048_s0_p0.sdf