CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02038_p0 (2291)

Formula C₁₁H₁₆N₃O₇P

MW 333.24

InChIKey NNRZSZJOQKAGTO-CMBKYNFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -0.0558

PSA 160.05

MR 76.3405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.96702

PM7_Total_Energy_ev -4369.57782

PM7_Electronic_Energy_ev -29105.53827

PM7_Dipole_Debye 5.31007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 323.74

PM7_COSMO_Volue_cubic_ang 354.3

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 2.990859809490001

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

SMILES c1c(c(c(c(n1)C)O)CNC2C(=O)NOC2)COP(=O)(O)O

Canonical_SMILES O=C1NOC[C@H]1NCc1c(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)/f/h14,17-18H

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)/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:9,1,10,11,7,5,2,3,8,4,6,12,14,13,18,15,19,20,16,17,21,22/E:(17,18)/rA:38cCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHH/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;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.2781,-3.3107,0;1.8165,-2.8107,0;.866,-2.5,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;.8655,-4.1219,0;0,-2,0;-.7219,-3.3104,0;-4.3287,-1.5075,0;1.8208,-3.811,0;1.7328,-.0038,0;-2.9621,-1.8716,0;-3.9647,-.141,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.9203,-2.3216,0;2.3139,-2.8618,0;1.0698,-2.0434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;.7108,-4.5974,0;-.433,-2.25,0;2.1662,.2456,0;-3.2115,-2.3049,0;-3.7153,.2924,0;

Duplicates DB02038_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p0.sdf

Formula	C₁₁H₁₆N₃O₇P
MW	333.24
InChIKey	NNRZSZJOQKAGTO-CMBKYNFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-0.0558
PSA	160.05
MR	76.3405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.96702
PM7_Total_Energy_ev	-4369.57782
PM7_Electronic_Energy_ev	-29105.53827
PM7_Dipole_Debye	5.31007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	323.74
PM7_COSMO_Volue_cubic_ang	354.3
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	2.990859809490001
OPENEYE_Name	[5-hydroxy-6-methyl-4-[[[(4~{R})-3-oxoisoxazolidin-4-yl]amino]methyl]-3-pyridyl]methyl dihydrogen phosphate
SMILES	c1c(c(c(c(n1)C)O)CNC2C(=O)NOC2)COP(=O)(O)O
Canonical_SMILES	O=C1NOC[C@H]1NCc1c(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)/f/h14,17-18H
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)/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:9,1,10,11,7,5,2,3,8,4,6,12,14,13,18,15,19,20,16,17,21,22/E:(17,18)/rA:38cCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHH/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;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.2781,-3.3107,0;1.8165,-2.8107,0;.866,-2.5,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;.8655,-4.1219,0;0,-2,0;-.7219,-3.3104,0;-4.3287,-1.5075,0;1.8208,-3.811,0;1.7328,-.0038,0;-2.9621,-1.8716,0;-3.9647,-.141,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.9203,-2.3216,0;2.3139,-2.8618,0;1.0698,-2.0434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;.7108,-4.5974,0;-.433,-2.25,0;2.1662,.2456,0;-3.2115,-2.3049,0;-3.7153,.2924,0;
Duplicates	DB02038_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02038_p0.sdf