CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02038_p7 (2292)

Formula C₁₁H₁₅N₃O₇P

MW 332.23

InChIKey NNRZSZJOQKAGTO-QVLCCMTBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.65

logP -1.4729

PSA 164.63

MR 77.5982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.30604

PM7_Total_Energy_ev -4356.41611

PM7_Electronic_Energy_ev -30489.2938

PM7_Dipole_Debye 15.97988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.182

PM7_LUMO_Energy_ev 2.184

PM7_COSMO_Area_square_ang 288.21

PM7_COSMO_Volue_cubic_ang 337.91

PM7_Electron_Affinity_ev -2.184

PM7_Ionization_Energy_ev 4.182

PM7_Energy_Gap_ev 6.366

PM7_Global_Hardness_ev 3.183

PM7_Global_Softness_ev 0.3141690229343387

PM7_Chemical_Potential_ev -0.999

PM7_Electronigativity_ev 0.999

PM7_Back_Donation_Energy_ev -0.79575

PM7_Electrophilicity_ev 0.15677049952874647

OPENEYE_Name [5-hydroxy-6-methyl-4-[[[(4~{R})-3-oxoisoxazolidin-4-yl]ammonio]methyl]-3-pyridyl]methyl phosphate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C2C(=O)NOC2)COP(=O)([O-])[O-]

Canonical_SMILES O=C1NOC[C@H]1[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/p-1/fC11H15N3O7P/h13-14H/q-1

InChI_3D 1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/t9-/m1/s1

AuxInfo 1/1/N:9,1,10,11,7,5,2,3,8,4,6,12,14,13,18,15,16,19,20,17,21,22/E:(17,18,19)/F:m/E:m/rA:37cCCCCCCCCCCCNNN+OOOOO-O-OPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s6s7;s5;s3;s2;s1d5;s6;s8s10;d6;;s7s13;s4;;;s11;d16s19s20s21;s1;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s18;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.9961,-3.6462,0;.2062,-4.7284,0;0,-3.75,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;-1.4049,-4.5605,0;0,-2,0;-1.4958,-2.78,0;-4.3287,-1.5075,0;-.658,-5.2324,0;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;.6817,-4.5738,0;.4106,-5.1847,0;.4973,-3.6982,0;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;-1.894,-4.6642,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;

Duplicates DB02038_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p7.sdf

Formula	C₁₁H₁₅N₃O₇P
MW	332.23
InChIKey	NNRZSZJOQKAGTO-QVLCCMTBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.65
logP	-1.4729
PSA	164.63
MR	77.5982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.30604
PM7_Total_Energy_ev	-4356.41611
PM7_Electronic_Energy_ev	-30489.2938
PM7_Dipole_Debye	15.97988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.182
PM7_LUMO_Energy_ev	2.184
PM7_COSMO_Area_square_ang	288.21
PM7_COSMO_Volue_cubic_ang	337.91
PM7_Electron_Affinity_ev	-2.184
PM7_Ionization_Energy_ev	4.182
PM7_Energy_Gap_ev	6.366
PM7_Global_Hardness_ev	3.183
PM7_Global_Softness_ev	0.3141690229343387
PM7_Chemical_Potential_ev	-0.999
PM7_Electronigativity_ev	0.999
PM7_Back_Donation_Energy_ev	-0.79575
PM7_Electrophilicity_ev	0.15677049952874647
OPENEYE_Name	[5-hydroxy-6-methyl-4-[[[(4~{R})-3-oxoisoxazolidin-4-yl]ammonio]methyl]-3-pyridyl]methyl phosphate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C2C(=O)NOC2)COP(=O)([O-])[O-]
Canonical_SMILES	O=C1NOC[C@H]1[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/p-1/fC11H15N3O7P/h13-14H/q-1
InChI_3D	1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/t9-/m1/s1
AuxInfo	1/1/N:9,1,10,11,7,5,2,3,8,4,6,12,14,13,18,15,16,19,20,17,21,22/E:(17,18,19)/F:m/E:m/rA:37cCCCCCCCCCCCNNN+OOOOO-O-OPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s6s7;s5;s3;s2;s1d5;s6;s8s10;d6;;s7s13;s4;;;s11;d16s19s20s21;s1;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s18;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.9961,-3.6462,0;.2062,-4.7284,0;0,-3.75,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;-1.4049,-4.5605,0;0,-2,0;-1.4958,-2.78,0;-4.3287,-1.5075,0;-.658,-5.2324,0;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;.6817,-4.5738,0;.4106,-5.1847,0;.4973,-3.6982,0;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;-1.894,-4.6642,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;
Duplicates	DB02038_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p7.sdf