CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15244_s0 (12333)

Formula C₂₉H₅₃INO₄P

MW 637.62

InChIKey ZOAIEFWMQLYMTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 25

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.99

logP 8.9151

PSA 65.57

MR 164.249

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.89579

PM7_Total_Energy_ev -6046.73427

PM7_Electronic_Energy_ev -64127.41516

PM7_Dipole_Debye 14.78979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.007

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 567.66

PM7_COSMO_Volue_cubic_ang 770.36

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.007

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 2.474755917955615

OPENEYE_Name 18-(4-iodophenyl)octadecyl 2-(trimethylammonio)ethyl phosphate

SMILES c1cc(ccc1CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)I

Canonical_SMILES Ic1ccc(cc1)CCCCCCCCCCCCCCCCCCO[P@](=O)(OCC[N+](C)(C)C)O

InChI 1/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3

InChI_3D 1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/p+1

AuxInfo 1/0/N:7,8,9,18,19,17,20,16,21,15,22,14,23,13,24,12,25,11,26,10,1,2,3,4,27,28,29,5,6,36,30,31,32,33,34,35/E:(1,2,3)(21,22)(23,24)(32,33)/CRV:31+1,32-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOPIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;s26;s27;s7s8s9s27;;;s28;s29;s31d32s33s34;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;23,-2,0;22,-1,0;22,-3,0;0,-1,0;0,-2,0;1,-2,0;2,-2,0;3,-2,0;4,-2,0;5,-2,0;6,-2,0;7,-2,0;8,-2,0;9,-2,0;10,-2,0;11,-2,0;12,-2,0;13,-2,0;14,-2,0;15,-2,0;21,-2,0;16,-2,0;20,-2,0;22,-2,0;18,-1,0;18,-3,0;17,-2,0;19,-2,0;18,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;23,-2.5,0;23,-1.5,0;23.5,-2,0;22.5,-1,0;21.5,-1,0;22,-.5,0;21.5,-3,0;22.5,-3,0;22,-3.5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;2,-1.5,0;2,-2.5,0;3,-1.5,0;3,-2.5,0;4,-1.5,0;4,-2.5,0;5,-1.5,0;5,-2.5,0;6,-1.5,0;6,-2.5,0;7,-1.5,0;7,-2.5,0;8,-2.5,0;8,-1.5,0;9,-2.5,0;9,-1.5,0;10,-2.5,0;10,-1.5,0;11,-2.5,0;11,-1.5,0;12,-2.5,0;12,-1.5,0;13,-2.5,0;13,-1.5,0;14,-2.5,0;14,-1.5,0;15,-2.5,0;15,-1.5,0;21,-2.5,0;21,-1.5,0;16,-2.5,0;16,-1.5,0;20,-1.5,0;20,-2.5,0;

Duplicates DB15244_s0;DB17127_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15244_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15244_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15244_s0.sdf

Formula	C₂₉H₅₃INO₄P
MW	637.62
InChIKey	ZOAIEFWMQLYMTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	25
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.99
logP	8.9151
PSA	65.57
MR	164.249
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.89579
PM7_Total_Energy_ev	-6046.73427
PM7_Electronic_Energy_ev	-64127.41516
PM7_Dipole_Debye	14.78979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.007
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	567.66
PM7_COSMO_Volue_cubic_ang	770.36
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.007
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	2.474755917955615
OPENEYE_Name	18-(4-iodophenyl)octadecyl 2-(trimethylammonio)ethyl phosphate
SMILES	c1cc(ccc1CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)I
Canonical_SMILES	Ic1ccc(cc1)CCCCCCCCCCCCCCCCCCO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3
InChI_3D	1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/p+1
AuxInfo	1/0/N:7,8,9,18,19,17,20,16,21,15,22,14,23,13,24,12,25,11,26,10,1,2,3,4,27,28,29,5,6,36,30,31,32,33,34,35/E:(1,2,3)(21,22)(23,24)(32,33)/CRV:31+1,32-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOPIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;s26;s27;s7s8s9s27;;;s28;s29;s31d32s33s34;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;23,-2,0;22,-1,0;22,-3,0;0,-1,0;0,-2,0;1,-2,0;2,-2,0;3,-2,0;4,-2,0;5,-2,0;6,-2,0;7,-2,0;8,-2,0;9,-2,0;10,-2,0;11,-2,0;12,-2,0;13,-2,0;14,-2,0;15,-2,0;21,-2,0;16,-2,0;20,-2,0;22,-2,0;18,-1,0;18,-3,0;17,-2,0;19,-2,0;18,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;23,-2.5,0;23,-1.5,0;23.5,-2,0;22.5,-1,0;21.5,-1,0;22,-.5,0;21.5,-3,0;22.5,-3,0;22,-3.5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;2,-1.5,0;2,-2.5,0;3,-1.5,0;3,-2.5,0;4,-1.5,0;4,-2.5,0;5,-1.5,0;5,-2.5,0;6,-1.5,0;6,-2.5,0;7,-1.5,0;7,-2.5,0;8,-2.5,0;8,-1.5,0;9,-2.5,0;9,-1.5,0;10,-2.5,0;10,-1.5,0;11,-2.5,0;11,-1.5,0;12,-2.5,0;12,-1.5,0;13,-2.5,0;13,-1.5,0;14,-2.5,0;14,-1.5,0;15,-2.5,0;15,-1.5,0;21,-2.5,0;21,-1.5,0;16,-2.5,0;16,-1.5,0;20,-1.5,0;20,-2.5,0;
Duplicates	DB15244_s0;DB17127_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15244_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15244_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15244_s0.sdf