CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04136_s0_p7 (4436)

Formula C₂₁H₄₃NO₉P

MW 484.55

InChIKey RPZLJDFLPRHXGM-HBMSNKTFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 27

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.6022

PSA 180.2

MR 124.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.42086

PM7_Total_Energy_ev -6186.34838

PM7_Electronic_Energy_ev -50118.38066

PM7_Dipole_Debye 22.39339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.256

PM7_LUMO_Energy_ev 3.447

PM7_COSMO_Area_square_ang 552.84

PM7_COSMO_Volue_cubic_ang 599.05

PM7_Electron_Affinity_ev -3.447

PM7_Ionization_Energy_ev 6.256

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -1.4045

PM7_Electronigativity_ev 1.4045

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 0.20330003607131814

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(1~{R})-1-hydroxypentadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)(C(COP(=O)([O-])OCC(COC(CCCCCCCCCCCCCC)O)O)[NH3+])[O-]

Canonical_SMILES CCCCCCCCCCCCCC[C@@H](OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)O

InChI 1/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/p-1/fC21H43NO9P/h22H/q-1

InChI_3D 1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/p+1/t18-,19+,20-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,20,19,21,1,22,26,27,23,25,24,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;s1s16;s17s18;s15;s19;d1;;s1;s20;s21;;s17s21;s16;s18;d24s28s30s31;s2;s2;s2;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;s20;s21;s22;s22;s26;s27;s22;/rC:;14.2942,6.7583,0;13.7942,5.8923,0;13.2942,5.0263,0;12.7942,4.1603,0;12.2942,3.2942,0;11.7942,2.4282,0;11.2942,1.5622,0;10.7942,.6962,0;10.2942,-.1699,0;9.7942,-1.0359,0;9.2942,-1.9019,0;8.7942,-2.768,0;8.2942,-3.634,0;7.7942,-4.5,0;.366,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;4.6962,-3.866,0;7.2942,-5.366,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;4.1962,-4.7321,0;8.1603,-5.866,0;2.5981,-1.5,0;6.4282,-4.866,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;14.7272,6.5083,0;13.8612,7.0083,0;14.5442,7.1913,0;13.3612,6.1423,0;14.2272,5.6423,0;12.8612,5.2763,0;13.7272,4.7763,0;12.3612,4.4103,0;13.2272,3.9103,0;11.8612,3.5442,0;12.7272,3.0442,0;12.2272,2.1782,0;11.3612,2.6782,0;11.7272,1.3122,0;10.8612,1.8122,0;11.2272,.4462,0;10.3612,.9462,0;10.7272,-.4199,0;9.8612,.0801,0;10.2272,-1.2859,0;9.3612,-.7859,0;9.7272,-2.1519,0;8.8612,-1.6519,0;9.2272,-3.018,0;8.3612,-2.518,0;8.7272,-3.884,0;7.8612,-3.384,0;8.2272,-4.75,0;7.3612,-4.25,0;.616,-.933,0;.116,-1.799,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;4.9462,-3.433,0;7.0442,-5.799,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;8.1603,-6.366,0;-1.799,-.116,0;

Duplicates DB04136_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p7.sdf

Formula	C₂₁H₄₃NO₉P
MW	484.55
InChIKey	RPZLJDFLPRHXGM-HBMSNKTFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	27
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.6022
PSA	180.2
MR	124.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.42086
PM7_Total_Energy_ev	-6186.34838
PM7_Electronic_Energy_ev	-50118.38066
PM7_Dipole_Debye	22.39339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.256
PM7_LUMO_Energy_ev	3.447
PM7_COSMO_Area_square_ang	552.84
PM7_COSMO_Volue_cubic_ang	599.05
PM7_Electron_Affinity_ev	-3.447
PM7_Ionization_Energy_ev	6.256
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-1.4045
PM7_Electronigativity_ev	1.4045
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	0.20330003607131814
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(1~{R})-1-hydroxypentadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COC(CCCCCCCCCCCCCC)O)O)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)O
InChI	1/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/p-1/fC21H43NO9P/h22H/q-1
InChI_3D	1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/p+1/t18-,19+,20-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,20,19,21,1,22,26,27,23,25,24,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;s1s16;s17s18;s15;s19;d1;;s1;s20;s21;;s17s21;s16;s18;d24s28s30s31;s2;s2;s2;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;s20;s21;s22;s22;s26;s27;s22;/rC:;14.2942,6.7583,0;13.7942,5.8923,0;13.2942,5.0263,0;12.7942,4.1603,0;12.2942,3.2942,0;11.7942,2.4282,0;11.2942,1.5622,0;10.7942,.6962,0;10.2942,-.1699,0;9.7942,-1.0359,0;9.2942,-1.9019,0;8.7942,-2.768,0;8.2942,-3.634,0;7.7942,-4.5,0;.366,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;4.6962,-3.866,0;7.2942,-5.366,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;4.1962,-4.7321,0;8.1603,-5.866,0;2.5981,-1.5,0;6.4282,-4.866,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;14.7272,6.5083,0;13.8612,7.0083,0;14.5442,7.1913,0;13.3612,6.1423,0;14.2272,5.6423,0;12.8612,5.2763,0;13.7272,4.7763,0;12.3612,4.4103,0;13.2272,3.9103,0;11.8612,3.5442,0;12.7272,3.0442,0;12.2272,2.1782,0;11.3612,2.6782,0;11.7272,1.3122,0;10.8612,1.8122,0;11.2272,.4462,0;10.3612,.9462,0;10.7272,-.4199,0;9.8612,.0801,0;10.2272,-1.2859,0;9.3612,-.7859,0;9.7272,-2.1519,0;8.8612,-1.6519,0;9.2272,-3.018,0;8.3612,-2.518,0;8.7272,-3.884,0;7.8612,-3.384,0;8.2272,-4.75,0;7.3612,-4.25,0;.616,-.933,0;.116,-1.799,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;4.9462,-3.433,0;7.0442,-5.799,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;8.1603,-6.366,0;-1.799,-.116,0;
Duplicates	DB04136_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p7.sdf