CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08394_t0 (7992)

Formula C₁₂H₁₅N₂O₈P

MW 346.23

InChIKey WLNKGRQBMNPVSJ-SSLUNBAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 1.9455

PSA 172.4

MR 78.8093

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.72375

PM7_Total_Energy_ev -4586.91461

PM7_Electronic_Energy_ev -28252.16288

PM7_Dipole_Debye 10.23848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 349.2

PM7_COSMO_Volue_cubic_ang 371.16

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 3.3377278964289814

OPENEYE_Name 2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]acetic acid

SMILES c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O

Canonical_SMILES O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N](=O)O)O

InChI 1/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)/f/h13,16,20H

InChI_3D 1S/C12H16N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,18,19)(H,20,21)

AuxInfo 1/1/N:11,9,1,2,3,4,12,10,5,6,7,8,13,14,16,17,20,15,18,19,21,22,23/E:(3,4)(5,6)(16,17)(18,19)(20,21)/F:11,9,1,2,3,4,12,10,5,6,7,8,13,14,16,20,17,15,18,21,19,22,23/E:(3,4)(5,6)(18,19)/CRV:14.5/rA:38cCCCCCCCCCCCCNN+O-OOOOOOOPHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s11;s7s10;s5;s14;d7;d8;d14;;s8;;s6;s12d19s21s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-6.9282,6.7604,0;-3.4641,5.7604,0;-6.0622,6.2604,0;-2.5981,5.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-6.9282,7.7604,0;-.866,-1.5,0;-1.366,3.3944,0;-7.7942,6.2604,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;-8.2272,6.5104,0;.134,5.1264,0;

Duplicates DB08394_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t0.sdf

Formula	C₁₂H₁₅N₂O₈P
MW	346.23
InChIKey	WLNKGRQBMNPVSJ-SSLUNBAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	1.9455
PSA	172.4
MR	78.8093
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.72375
PM7_Total_Energy_ev	-4586.91461
PM7_Electronic_Energy_ev	-28252.16288
PM7_Dipole_Debye	10.23848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	349.2
PM7_COSMO_Volue_cubic_ang	371.16
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	3.3377278964289814
OPENEYE_Name	2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]acetic acid
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O
Canonical_SMILES	O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N](=O)O)O
InChI	1/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)/f/h13,16,20H
InChI_3D	1S/C12H16N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,18,19)(H,20,21)
AuxInfo	1/1/N:11,9,1,2,3,4,12,10,5,6,7,8,13,14,16,17,20,15,18,19,21,22,23/E:(3,4)(5,6)(16,17)(18,19)(20,21)/F:11,9,1,2,3,4,12,10,5,6,7,8,13,14,16,20,17,15,18,21,19,22,23/E:(3,4)(5,6)(18,19)/CRV:14.5/rA:38cCCCCCCCCCCCCNN+O-OOOOOOOPHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s11;s7s10;s5;s14;d7;d8;d14;;s8;;s6;s12d19s21s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-6.9282,6.7604,0;-3.4641,5.7604,0;-6.0622,6.2604,0;-2.5981,5.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-6.9282,7.7604,0;-.866,-1.5,0;-1.366,3.3944,0;-7.7942,6.2604,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;-8.2272,6.5104,0;.134,5.1264,0;
Duplicates	DB08394_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t0.sdf