CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03787_t1 (4072)

Formula C₁₁H₁₂N₃O₇P

MW 329.21

InChIKey PXWFNGNWQUPGPJ-OALSHJQFNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP 0.6713

PSA 167.72

MR 74.9435

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.61814

PM7_Total_Energy_ev -4314.54255

PM7_Electronic_Energy_ev -28077.78981

PM7_Dipole_Debye 24.79876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.156

PM7_LUMO_Energy_ev 4.868

PM7_COSMO_Area_square_ang 300.81

PM7_COSMO_Volue_cubic_ang 334.41

PM7_Electron_Affinity_ev -4.868

PM7_Ionization_Energy_ev 0.156

PM7_Energy_Gap_ev 5.024

PM7_Global_Hardness_ev 2.512

PM7_Global_Softness_ev 0.3980891719745223

PM7_Chemical_Potential_ev 2.356

PM7_Electronigativity_ev -2.356

PM7_Back_Donation_Energy_ev -0.628

PM7_Electrophilicity_ev 1.104843949044586

OPENEYE_Name [5-hydroxy-6-methyl-4-[[(3-oxoisoxazol-4-yl)amino]methyl]-3-pyridyl]methyl phosphate

SMILES c1c(c(c(c(n1)C)O)CNc2c(=O)[nH]oc2)COP(=O)([O-])[O-]

Canonical_SMILES Cc1ncc(c(c1O)CNc1co[nH]c1=O)COP(=O)(O)O

InChI 1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/p-2/fC11H12N3O7P/h14H/q-2

InChI_3D 1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)

AuxInfo 1/1/N:9,1,10,11,8,5,2,3,6,4,7,12,13,14,18,15,16,19,20,17,21,22/E:(17,18,19)/F:m/E:m/rA:34nCCCCCCCCCCCNNNOOOOO-O-OPHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s6;d6;s5;s3;s2;s1d5;s6s10;s7;d7;;s8s14;s4;;;s11;d16s19s20s21;s1;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.866,-2.5,0;1.7815,-2.0939,0;.9719,-3.4943,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;2.4525,-2.8374,0;1.9895,-1.1157,0;-4.3287,-1.5075,0;1.9494,-3.707,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.5997,-3.8282,0;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;-.433,-2.25,0;2.9497,-2.7851,0;2.1662,.2456,0;

Duplicates DB03787_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t1.sdf

Formula	C₁₁H₁₂N₃O₇P
MW	329.21
InChIKey	PXWFNGNWQUPGPJ-OALSHJQFNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	0.6713
PSA	167.72
MR	74.9435
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.61814
PM7_Total_Energy_ev	-4314.54255
PM7_Electronic_Energy_ev	-28077.78981
PM7_Dipole_Debye	24.79876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.156
PM7_LUMO_Energy_ev	4.868
PM7_COSMO_Area_square_ang	300.81
PM7_COSMO_Volue_cubic_ang	334.41
PM7_Electron_Affinity_ev	-4.868
PM7_Ionization_Energy_ev	0.156
PM7_Energy_Gap_ev	5.024
PM7_Global_Hardness_ev	2.512
PM7_Global_Softness_ev	0.3980891719745223
PM7_Chemical_Potential_ev	2.356
PM7_Electronigativity_ev	-2.356
PM7_Back_Donation_Energy_ev	-0.628
PM7_Electrophilicity_ev	1.104843949044586
OPENEYE_Name	[5-hydroxy-6-methyl-4-[[(3-oxoisoxazol-4-yl)amino]methyl]-3-pyridyl]methyl phosphate
SMILES	c1c(c(c(c(n1)C)O)CNc2c(=O)[nH]oc2)COP(=O)([O-])[O-]
Canonical_SMILES	Cc1ncc(c(c1O)CNc1co[nH]c1=O)COP(=O)(O)O
InChI	1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/p-2/fC11H12N3O7P/h14H/q-2
InChI_3D	1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
AuxInfo	1/1/N:9,1,10,11,8,5,2,3,6,4,7,12,13,14,18,15,16,19,20,17,21,22/E:(17,18,19)/F:m/E:m/rA:34nCCCCCCCCCCCNNNOOOOO-O-OPHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s6;d6;s5;s3;s2;s1d5;s6s10;s7;d7;;s8s14;s4;;;s11;d16s19s20s21;s1;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.866,-2.5,0;1.7815,-2.0939,0;.9719,-3.4943,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;2.4525,-2.8374,0;1.9895,-1.1157,0;-4.3287,-1.5075,0;1.9494,-3.707,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.5997,-3.8282,0;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;-.433,-2.25,0;2.9497,-2.7851,0;2.1662,.2456,0;
Duplicates	DB03787_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t1.sdf