CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183945_p0 (98692)

Formula C₁₆H₂₇N₂O₄P

MW 342.37

InChIKey FWJRVGZWNDOOFH-FMKOGKGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.4163

PSA 122.46

MR 93.0642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.52951

PM7_Total_Energy_ev -4062.62433

PM7_Electronic_Energy_ev -28949.24533

PM7_Dipole_Debye 1.94816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 388.7

PM7_COSMO_Volue_cubic_ang 427.45

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.1005443366425993

OPENEYE_Name [(3~{R})-3-amino-4-(3-hexylanilino)-4-oxo-butyl]phosphonic acid

SMILES c1cc(cc(c1)NC(=O)C(CCP(=O)(O)O)N)CCCCCC

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

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)/f/h18,20-21H

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)/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:8,10,12,13,11,1,9,2,3,14,15,4,5,6,16,7,17,18,19,21,22,20,23/E:(20,21)/rA:50cCCCCCCCCCCCCCCCCNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;/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;-.866,5.5104,0;-.866,6.5104,0;-.866,4.5104,0;-1.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-1.866,7.5104,0;.134,7.5104,0;-.866,8.5104,0;-.866,7.5104,0;-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;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-2.116,4.0774,0;-2.116,4.9434,0;.433,3.2604,0;.384,7.9434,0;-1.299,8.7604,0;

Duplicates ChEBI183945_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p0.sdf

Formula	C₁₆H₂₇N₂O₄P
MW	342.37
InChIKey	FWJRVGZWNDOOFH-FMKOGKGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.4163
PSA	122.46
MR	93.0642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.52951
PM7_Total_Energy_ev	-4062.62433
PM7_Electronic_Energy_ev	-28949.24533
PM7_Dipole_Debye	1.94816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	388.7
PM7_COSMO_Volue_cubic_ang	427.45
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.1005443366425993
OPENEYE_Name	[(3~{R})-3-amino-4-(3-hexylanilino)-4-oxo-butyl]phosphonic acid
SMILES	c1cc(cc(c1)NC(=O)C(CCP(=O)(O)O)N)CCCCCC
Canonical_SMILES	CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
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)/f/h18,20-21H
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)/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:8,10,12,13,11,1,9,2,3,14,15,4,5,6,16,7,17,18,19,21,22,20,23/E:(20,21)/rA:50cCCCCCCCCCCCCCCCCNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;/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;-.866,5.5104,0;-.866,6.5104,0;-.866,4.5104,0;-1.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-1.866,7.5104,0;.134,7.5104,0;-.866,8.5104,0;-.866,7.5104,0;-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;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-2.116,4.0774,0;-2.116,4.9434,0;.433,3.2604,0;.384,7.9434,0;-1.299,8.7604,0;
Duplicates	ChEBI183945_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183945_p0.sdf