CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12365 (10123)

Formula C₉H₁₃N₂O₅P

MW 260.19

InChIKey BDABGOLMYNHHTR-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -0.9105

PSA 116.75

MR 65.5898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.71621

PM7_Total_Energy_ev -3305.46751

PM7_Electronic_Energy_ev -19426.89416

PM7_Dipole_Debye 6.85309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.501

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 258.06

PM7_COSMO_Volue_cubic_ang 282.37

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 7.501

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -3.8425

PM7_Electronigativity_ev 3.8425

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 2.017877032936996

OPENEYE_Name 2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid

SMILES c12c(c(=O)c1=O)N(CCCN2)CCP(=O)(O)O

Canonical_SMILES O=C1C(=O)C2=C1NCCCN2CCP(=O)(O)O

InChI 1/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)

AuxInfo 1/1/N:5,6,7,8,9,1,2,3,4,10,11,12,13,14,15,16,17/E:(14,15,16)/F:5,6,7,8,9,1,2,3,4,10,11,12,13,15,16,14,17/E:(14,15)/rA:30cCCCCCCCCCNNOOOOOPHHHHHHHHHHHHH/rB:d1;s1;s2s3;;s5;s5;;s8;s1s6;s2s7s8;d3;d4;;;;s9d14s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s15;s16;/rC:2.1915,-.5022,0;2.197,.5026,0;3.1963,-.5079,0;3.2018,.4969,0;;.431,-.9039,0;.4333,.9055,0;1.6356,2.1036,0;1.8585,3.0785,0;1.4078,-1.1234,0;1.4127,1.1288,0;3.8995,-1.2189,0;3.9128,1.2001,0;1.1066,4.2762,0;3.0563,3.8304,0;2.3044,5.0281,0;2.0814,4.0533,0;-.3915,-.3111,0;-.391,.3116,0;.4315,-1.4039,0;-.0566,-1.0144,0;-.0543,1.016,0;.433,1.4055,0;2.123,1.9922,0;1.1482,2.2151,0;1.3711,3.1899,0;2.346,2.967,0;1.5192,-1.6108,0;3.3965,4.1968,0;1.938,5.3684,0;

Duplicates DB12365

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12365.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12365.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12365.sdf

Formula	C₉H₁₃N₂O₅P
MW	260.19
InChIKey	BDABGOLMYNHHTR-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-0.9105
PSA	116.75
MR	65.5898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.71621
PM7_Total_Energy_ev	-3305.46751
PM7_Electronic_Energy_ev	-19426.89416
PM7_Dipole_Debye	6.85309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.501
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	258.06
PM7_COSMO_Volue_cubic_ang	282.37
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	7.501
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-3.8425
PM7_Electronigativity_ev	3.8425
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	2.017877032936996
OPENEYE_Name	2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid
SMILES	c12c(c(=O)c1=O)N(CCCN2)CCP(=O)(O)O
Canonical_SMILES	O=C1C(=O)C2=C1NCCCN2CCP(=O)(O)O
InChI	1/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)
AuxInfo	1/1/N:5,6,7,8,9,1,2,3,4,10,11,12,13,14,15,16,17/E:(14,15,16)/F:5,6,7,8,9,1,2,3,4,10,11,12,13,15,16,14,17/E:(14,15)/rA:30cCCCCCCCCCNNOOOOOPHHHHHHHHHHHHH/rB:d1;s1;s2s3;;s5;s5;;s8;s1s6;s2s7s8;d3;d4;;;;s9d14s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s15;s16;/rC:2.1915,-.5022,0;2.197,.5026,0;3.1963,-.5079,0;3.2018,.4969,0;;.431,-.9039,0;.4333,.9055,0;1.6356,2.1036,0;1.8585,3.0785,0;1.4078,-1.1234,0;1.4127,1.1288,0;3.8995,-1.2189,0;3.9128,1.2001,0;1.1066,4.2762,0;3.0563,3.8304,0;2.3044,5.0281,0;2.0814,4.0533,0;-.3915,-.3111,0;-.391,.3116,0;.4315,-1.4039,0;-.0566,-1.0144,0;-.0543,1.016,0;.433,1.4055,0;2.123,1.9922,0;1.1482,2.2151,0;1.3711,3.1899,0;2.346,2.967,0;1.5192,-1.6108,0;3.3965,4.1968,0;1.938,5.3684,0;
Duplicates	DB12365
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12365.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12365.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12365.sdf