CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44759_p7 (13434)

Formula C₁₄H₂₃N₃O₇P

MW 376.33

InChIKey GQMAOPRRHWJXFB-VXTAXBMNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.74

logP -1.3663

PSA 191.24

MR 91.8684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.01167

PM7_Total_Energy_ev -4833.51604

PM7_Electronic_Energy_ev -37990.84267

PM7_Dipole_Debye 20.75518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.255

PM7_LUMO_Energy_ev 1.428

PM7_COSMO_Area_square_ang 343.09

PM7_COSMO_Volue_cubic_ang 410.87

PM7_Electron_Affinity_ev -1.428

PM7_Ionization_Energy_ev 4.255

PM7_Energy_Gap_ev 5.683

PM7_Global_Hardness_ev 2.8415

PM7_Global_Softness_ev 0.35192679922576103

PM7_Chemical_Potential_ev -1.4135

PM7_Electronigativity_ev 1.4135

PM7_Back_Donation_Energy_ev -0.710375

PM7_Electrophilicity_ev 0.35157174907619215

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]hexanoate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])CCCC[NH3+])COP(=O)([O-])[O-]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-1/fC14H23N3O7P/h15,17H/q-1

InChI_3D 1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p+2/t12-/m0/s1

AuxInfo 1/1/N:7,10,11,12,13,1,8,9,5,2,3,14,4,6,16,15,17,20,18,21,19,22,23,24,25/E:(19,20)(21,22,23)/F:m/E:m/rA:48cCCCCCCCCCCCCCCNN+N+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;;s10;s10;s11;s6s12;s1d5;s13;s8s14;d6;;s4;s6;;;s9;d19s22s23s24;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s20;s16;s17;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,-5,0;0,-6,0;0,-4,0;0,-7,0;0,-3,0;0,2.0104,0;0,-8,0;0,-2,0;1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.5,-2.134,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-5,0;.5,-5,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-7,0;-.5,-7,0;-.5,-3,0;-.5,-8,0;.5,-8,0;.5,-2,0;2.1662,.2456,0;0,-8.5,0;-.5,-2,0;

Duplicates ChEBI44759_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p7.sdf

Formula	C₁₄H₂₃N₃O₇P
MW	376.33
InChIKey	GQMAOPRRHWJXFB-VXTAXBMNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.74
logP	-1.3663
PSA	191.24
MR	91.8684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.01167
PM7_Total_Energy_ev	-4833.51604
PM7_Electronic_Energy_ev	-37990.84267
PM7_Dipole_Debye	20.75518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.255
PM7_LUMO_Energy_ev	1.428
PM7_COSMO_Area_square_ang	343.09
PM7_COSMO_Volue_cubic_ang	410.87
PM7_Electron_Affinity_ev	-1.428
PM7_Ionization_Energy_ev	4.255
PM7_Energy_Gap_ev	5.683
PM7_Global_Hardness_ev	2.8415
PM7_Global_Softness_ev	0.35192679922576103
PM7_Chemical_Potential_ev	-1.4135
PM7_Electronigativity_ev	1.4135
PM7_Back_Donation_Energy_ev	-0.710375
PM7_Electrophilicity_ev	0.35157174907619215
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]hexanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])CCCC[NH3+])COP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-1/fC14H23N3O7P/h15,17H/q-1
InChI_3D	1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p+2/t12-/m0/s1
AuxInfo	1/1/N:7,10,11,12,13,1,8,9,5,2,3,14,4,6,16,15,17,20,18,21,19,22,23,24,25/E:(19,20)(21,22,23)/F:m/E:m/rA:48cCCCCCCCCCCCCCCNN+N+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;;s10;s10;s11;s6s12;s1d5;s13;s8s14;d6;;s4;s6;;;s9;d19s22s23s24;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s20;s16;s17;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,-5,0;0,-6,0;0,-4,0;0,-7,0;0,-3,0;0,2.0104,0;0,-8,0;0,-2,0;1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.5,-2.134,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-5,0;.5,-5,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-7,0;-.5,-7,0;-.5,-3,0;-.5,-8,0;.5,-8,0;.5,-2,0;2.1662,.2456,0;0,-8.5,0;-.5,-2,0;
Duplicates	ChEBI44759_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p7.sdf