CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02493 (2767)

Formula C₇H₁₁N₂O₉P

MW 298.15

InChIKey HVXIMXHBUJADCC-QVKRQVDZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.84

logP -2.5904

PSA 184.46

MR 61.2761

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.08789

PM7_Total_Energy_ev -4217.17413

PM7_Electronic_Energy_ev -26407.06149

PM7_Dipole_Debye 5.00542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.335

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 250.19

PM7_COSMO_Volue_cubic_ang 282.89

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 10.335

PM7_Energy_Gap_ev 9.641

PM7_Global_Hardness_ev 4.8205

PM7_Global_Softness_ev 0.20744736023234103

PM7_Chemical_Potential_ev -5.5145

PM7_Electronigativity_ev 5.5145

PM7_Back_Donation_Energy_ev -1.205125

PM7_Electrophilicity_ev 3.154207058396432

OPENEYE_Name [(5~{S},7~{R},8~{S},9~{R})-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl dihydrogen phosphate

SMILES C1(=O)C2(C(C(C(O2)COP(=O)(O)O)O)O)NC(=O)N1

Canonical_SMILES O=C1NC(=O)[C@@]2(N1)O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O

InChI 1/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/f/h8-9,14-15H

InChI_3D 1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1

AuxInfo 1/1/N:7,5,3,4,1,2,6,8,9,14,15,10,11,12,16,17,18,13,19/E:(14,15,16)/F:7,5,3,4,1,2,6,8,9,14,15,10,11,16,17,12,18,13,19/E:(14,15)/rA:30cCCCCCCCNNOOOOOOOOOPHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s2s6;d1;d2;;s5s6;s3;s4;;;s7;d12s16s17s18;s3;s4;s5;s7;s7;s8;s9;s14;s15;s16;s17;/rC:-2.1203,.3042,0;-3.0781,-1.0001,0;;-.9527,.3042,0;.0051,-1.0001,0;-1.5365,-.5078,0;.3774,-2.71,0;-3.073,0,0;-2.1285,-1.3138,0;-1.8065,1.2537,0;-3.89,-1.5838,0;1.0157,-5.6414,0;-.9445,-1.3138,0;.3551,1.7136,0;-.5506,1.2198,0;-.1742,-4.877,0;1.7801,-4.4515,0;.5902,-3.6872,0;.8029,-4.6643,0;.4975,-.0497,0;-1.387,.552,0;.5021,-.9454,0;.866,-2.6037,0;-.1111,-2.8164,0;-3.476,.2959,0;-1.9764,-1.7901,0;.8299,1.8705,0;-.8465,1.6228,0;-.3263,-5.3533,0;1.9322,-3.9752,0;

Duplicates DB02493

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02493.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02493.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02493.sdf

Formula	C₇H₁₁N₂O₉P
MW	298.15
InChIKey	HVXIMXHBUJADCC-QVKRQVDZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.84
logP	-2.5904
PSA	184.46
MR	61.2761
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.08789
PM7_Total_Energy_ev	-4217.17413
PM7_Electronic_Energy_ev	-26407.06149
PM7_Dipole_Debye	5.00542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.335
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	250.19
PM7_COSMO_Volue_cubic_ang	282.89
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	10.335
PM7_Energy_Gap_ev	9.641
PM7_Global_Hardness_ev	4.8205
PM7_Global_Softness_ev	0.20744736023234103
PM7_Chemical_Potential_ev	-5.5145
PM7_Electronigativity_ev	5.5145
PM7_Back_Donation_Energy_ev	-1.205125
PM7_Electrophilicity_ev	3.154207058396432
OPENEYE_Name	[(5~{S},7~{R},8~{S},9~{R})-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl dihydrogen phosphate
SMILES	C1(=O)C2(C(C(C(O2)COP(=O)(O)O)O)O)NC(=O)N1
Canonical_SMILES	O=C1NC(=O)[C@@]2(N1)O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O
InChI	1/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/f/h8-9,14-15H
InChI_3D	1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1
AuxInfo	1/1/N:7,5,3,4,1,2,6,8,9,14,15,10,11,12,16,17,18,13,19/E:(14,15,16)/F:7,5,3,4,1,2,6,8,9,14,15,10,11,16,17,12,18,13,19/E:(14,15)/rA:30cCCCCCCCNNOOOOOOOOOPHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s2s6;d1;d2;;s5s6;s3;s4;;;s7;d12s16s17s18;s3;s4;s5;s7;s7;s8;s9;s14;s15;s16;s17;/rC:-2.1203,.3042,0;-3.0781,-1.0001,0;;-.9527,.3042,0;.0051,-1.0001,0;-1.5365,-.5078,0;.3774,-2.71,0;-3.073,0,0;-2.1285,-1.3138,0;-1.8065,1.2537,0;-3.89,-1.5838,0;1.0157,-5.6414,0;-.9445,-1.3138,0;.3551,1.7136,0;-.5506,1.2198,0;-.1742,-4.877,0;1.7801,-4.4515,0;.5902,-3.6872,0;.8029,-4.6643,0;.4975,-.0497,0;-1.387,.552,0;.5021,-.9454,0;.866,-2.6037,0;-.1111,-2.8164,0;-3.476,.2959,0;-1.9764,-1.7901,0;.8299,1.8705,0;-.8465,1.6228,0;-.3263,-5.3533,0;1.9322,-3.9752,0;
Duplicates	DB02493
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02493.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02493.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02493.sdf