CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02981_p7 (3267)

Formula C₁₄H₂₁N₂O₇P

MW 360.3

InChIKey NHVFCSUYJRWFNW-VLQDHPFPNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.46

logP 0.4117

PSA 163.6

MR 87.9033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.9881

PM7_Total_Energy_ev -4622.37859

PM7_Electronic_Energy_ev -34726.41035

PM7_Dipole_Debye 8.33807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.642

PM7_LUMO_Energy_ev 4.963

PM7_COSMO_Area_square_ang 341.5

PM7_COSMO_Volue_cubic_ang 401.41

PM7_Electron_Affinity_ev -4.963

PM7_Ionization_Energy_ev 1.642

PM7_Energy_Gap_ev 6.605

PM7_Global_Hardness_ev 3.3025

PM7_Global_Softness_ev 0.3028009084027252

PM7_Chemical_Potential_ev 1.6605

PM7_Electronigativity_ev -1.6605

PM7_Back_Donation_Energy_ev -0.825625

PM7_Electrophilicity_ev 0.4174504542013626

OPENEYE_Name (2~{S})-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)COP(=O)([O-])[O-]

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

InChI 1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/p-2/fC14H21N2O7P/h16H/q-2

InChI_3D 1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/p+1/t12-/m0/s1

AuxInfo 1/1/N:8,7,11,12,13,1,9,10,5,2,3,14,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s8;s11;s12;s6s13;s1d5;s9s14;d6;;s4;s6;;;s10;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s19;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;1,-6,0;0,-1,0;-1.7328,-.0038,0;0,-6,0;0,-5,0;0,-4,0;0,-3,0;0,2.0104,0;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;1,-5.5,0;1,-6.5,0;1.5,-6,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-6,0;0,-6.5,0;-.5,-5,0;.5,-5,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;

Duplicates DB02981_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p7.sdf

Formula	C₁₄H₂₁N₂O₇P
MW	360.3
InChIKey	NHVFCSUYJRWFNW-VLQDHPFPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.46
logP	0.4117
PSA	163.6
MR	87.9033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.9881
PM7_Total_Energy_ev	-4622.37859
PM7_Electronic_Energy_ev	-34726.41035
PM7_Dipole_Debye	8.33807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.642
PM7_LUMO_Energy_ev	4.963
PM7_COSMO_Area_square_ang	341.5
PM7_COSMO_Volue_cubic_ang	401.41
PM7_Electron_Affinity_ev	-4.963
PM7_Ionization_Energy_ev	1.642
PM7_Energy_Gap_ev	6.605
PM7_Global_Hardness_ev	3.3025
PM7_Global_Softness_ev	0.3028009084027252
PM7_Chemical_Potential_ev	1.6605
PM7_Electronigativity_ev	-1.6605
PM7_Back_Donation_Energy_ev	-0.825625
PM7_Electrophilicity_ev	0.4174504542013626
OPENEYE_Name	(2~{S})-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)COP(=O)([O-])[O-]
Canonical_SMILES	CCCC[C@@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/p-2/fC14H21N2O7P/h16H/q-2
InChI_3D	1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/p+1/t12-/m0/s1
AuxInfo	1/1/N:8,7,11,12,13,1,9,10,5,2,3,14,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s8;s11;s12;s6s13;s1d5;s9s14;d6;;s4;s6;;;s10;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s19;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;1,-6,0;0,-1,0;-1.7328,-.0038,0;0,-6,0;0,-5,0;0,-4,0;0,-3,0;0,2.0104,0;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;1,-5.5,0;1,-6.5,0;1.5,-6,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-6,0;0,-6.5,0;-.5,-5,0;.5,-5,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;
Duplicates	DB02981_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p7.sdf