CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183945_p7 (98693)

Formula C₁₆H₂₆N₂O₄P

MW 341.37

InChIKey FWJRVGZWNDOOFH-UBTFSONENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.9992

PSA 124.08

MR 94.3219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.67461

PM7_Total_Energy_ev -4048.44623

PM7_Electronic_Energy_ev -28823.94562

PM7_Dipole_Debye 31.1458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.96

PM7_LUMO_Energy_ev 1.708

PM7_COSMO_Area_square_ang 377.31

PM7_COSMO_Volue_cubic_ang 408.92

PM7_Electron_Affinity_ev -1.708

PM7_Ionization_Energy_ev 3.96

PM7_Energy_Gap_ev 5.668

PM7_Global_Hardness_ev 2.834

PM7_Global_Softness_ev 0.35285815102328866

PM7_Chemical_Potential_ev -1.126

PM7_Electronigativity_ev 1.126

PM7_Back_Donation_Energy_ev -0.7085

PM7_Electrophilicity_ev 0.22369019054340156

OPENEYE_Name [(1~{R})-1-[(3-hexylphenyl)carbamoyl]-3-phosphonato-propyl]ammonium

SMILES c1cc(cc(c1)NC(=O)C(CCP(=O)([O-])[O-])[NH3+])CCCCCC

Canonical_SMILES CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)[NH3+]

InChI 1/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/p-1/fC16H26N2O4P/h17-18H/q-1

InChI_3D 1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/p+1/t15-/m1/s1

AuxInfo 1/1/N:8,10,12,13,11,1,9,2,3,14,15,4,5,6,16,7,17,18,19,20,21,22,23/E:(20,21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NOOO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s8;s9;s10;s11s12;;s14;s7s14;s16;s6s7;d7;;;;s15d20s21s22;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;6.0593,-2.51,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;.134,4.5104,0;1.134,4.5104,0;-.866,4.5104,0;-1.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;2.134,5.5104,0;2.134,3.5104,0;3.134,4.5104,0;2.134,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;.134,4.0104,0;.134,5.0104,0;1.134,5.0104,0;1.134,4.0104,0;-.866,5.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;.433,3.2604,0;-2.366,4.5104,0;

Duplicates ChEBI183945_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p7.sdf

Formula	C₁₆H₂₆N₂O₄P
MW	341.37
InChIKey	FWJRVGZWNDOOFH-UBTFSONENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.9992
PSA	124.08
MR	94.3219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.67461
PM7_Total_Energy_ev	-4048.44623
PM7_Electronic_Energy_ev	-28823.94562
PM7_Dipole_Debye	31.1458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.96
PM7_LUMO_Energy_ev	1.708
PM7_COSMO_Area_square_ang	377.31
PM7_COSMO_Volue_cubic_ang	408.92
PM7_Electron_Affinity_ev	-1.708
PM7_Ionization_Energy_ev	3.96
PM7_Energy_Gap_ev	5.668
PM7_Global_Hardness_ev	2.834
PM7_Global_Softness_ev	0.35285815102328866
PM7_Chemical_Potential_ev	-1.126
PM7_Electronigativity_ev	1.126
PM7_Back_Donation_Energy_ev	-0.7085
PM7_Electrophilicity_ev	0.22369019054340156
OPENEYE_Name	[(1~{R})-1-[(3-hexylphenyl)carbamoyl]-3-phosphonato-propyl]ammonium
SMILES	c1cc(cc(c1)NC(=O)C(CCP(=O)([O-])[O-])[NH3+])CCCCCC
Canonical_SMILES	CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)[NH3+]
InChI	1/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/p-1/fC16H26N2O4P/h17-18H/q-1
InChI_3D	1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/p+1/t15-/m1/s1
AuxInfo	1/1/N:8,10,12,13,11,1,9,2,3,14,15,4,5,6,16,7,17,18,19,20,21,22,23/E:(20,21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NOOO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s8;s9;s10;s11s12;;s14;s7s14;s16;s6s7;d7;;;;s15d20s21s22;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;6.0593,-2.51,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;.134,4.5104,0;1.134,4.5104,0;-.866,4.5104,0;-1.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;2.134,5.5104,0;2.134,3.5104,0;3.134,4.5104,0;2.134,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;.134,4.0104,0;.134,5.0104,0;1.134,5.0104,0;1.134,4.0104,0;-.866,5.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;.433,3.2604,0;-2.366,4.5104,0;
Duplicates	ChEBI183945_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p7.sdf