CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04083_p7_t0 (4380)

Formula C₁₄H₂₀N₃O₇P

MW 373.3

InChIKey YQSOQJORMNSDJL-CKBPAMAWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP -0.0108

PSA 186.99

MR 91.494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.0712

PM7_Total_Energy_ev -4794.58996

PM7_Electronic_Energy_ev -36336.83075

PM7_Dipole_Debye 18.30083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.12

PM7_LUMO_Energy_ev 4.038

PM7_COSMO_Area_square_ang 336.45

PM7_COSMO_Volue_cubic_ang 404.92

PM7_Electron_Affinity_ev -4.038

PM7_Ionization_Energy_ev 2.12

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev 0.959

PM7_Electronigativity_ev -0.959

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 0.14934735303670021

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

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

Canonical_SMILES OC(=O)[C@H](CCCC/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)[NH3+]

InChI 1/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/fC14H20N3O7P/h15H/q-2

InChI_3D 1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/p+1/b16-7+/t12-/m0/s1

AuxInfo 1/1/N:8,10,11,12,13,1,6,9,5,3,2,14,4,7,17,16,15,20,18,21,19,22,23,24,25/E:(19,20)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s2;;s5;s3;;s10;s10;s11;s7s12;s1d5;w6s13;s14;d7;;s4;s7;;;s9;d19s22s23s24;s1;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s20;s17;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.866,-6.5,0;1.735,2.0001,0;-1.7328,-.0038,0;.866,-4.5,0;.866,-3.5,0;.866,-5.5,0;.866,-2.5,0;.866,-6.5,0;0,2.0104,0;.866,-1.5,0;.866,-7.5,0;2.366,-5.634,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.366,-7.366,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;-.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.366,-4.5,0;1.366,-4.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-6.5,0;.366,-7.5,0;1.366,-7.5,0;2.1662,.2456,0;.866,-8,0;

Duplicates DB04083_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04083_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04083_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04083_p7_t0.sdf

Formula	C₁₄H₂₀N₃O₇P
MW	373.3
InChIKey	YQSOQJORMNSDJL-CKBPAMAWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	-0.0108
PSA	186.99
MR	91.494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.0712
PM7_Total_Energy_ev	-4794.58996
PM7_Electronic_Energy_ev	-36336.83075
PM7_Dipole_Debye	18.30083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.12
PM7_LUMO_Energy_ev	4.038
PM7_COSMO_Area_square_ang	336.45
PM7_COSMO_Volue_cubic_ang	404.92
PM7_Electron_Affinity_ev	-4.038
PM7_Ionization_Energy_ev	2.12
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	0.959
PM7_Electronigativity_ev	-0.959
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	0.14934735303670021
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[(~{E})-[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methyleneamino]hexanoate
SMILES	c1c(c(c(c(n1)C)O)C=NCCCCC(C(=O)[O-])[NH3+])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCC/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)[NH3+]
InChI	1/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/fC14H20N3O7P/h15H/q-2
InChI_3D	1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/p+1/b16-7+/t12-/m0/s1
AuxInfo	1/1/N:8,10,11,12,13,1,6,9,5,3,2,14,4,7,17,16,15,20,18,21,19,22,23,24,25/E:(19,20)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s2;;s5;s3;;s10;s10;s11;s7s12;s1d5;w6s13;s14;d7;;s4;s7;;;s9;d19s22s23s24;s1;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s20;s17;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.866,-6.5,0;1.735,2.0001,0;-1.7328,-.0038,0;.866,-4.5,0;.866,-3.5,0;.866,-5.5,0;.866,-2.5,0;.866,-6.5,0;0,2.0104,0;.866,-1.5,0;.866,-7.5,0;2.366,-5.634,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.366,-7.366,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;-.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.366,-4.5,0;1.366,-4.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-6.5,0;.366,-7.5,0;1.366,-7.5,0;2.1662,.2456,0;.866,-8,0;
Duplicates	DB04083_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04083_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04083_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04083_p7_t0.sdf