CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01945_s0_t0 (2182)

Formula C₉H₁₄N₃O₉P

MW 339.2

InChIKey KEEGVPSNTAZXSV-ZCNSRCNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.05

logP -3.4981

PSA 214.3

MR 76.1879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.60034

PM7_Total_Energy_ev -4655.57619

PM7_Electronic_Energy_ev -30610.20495

PM7_Dipole_Debye 18.7213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.908

PM7_LUMO_Energy_ev -5.794

PM7_COSMO_Area_square_ang 292.76

PM7_COSMO_Volue_cubic_ang 333.29

PM7_Electron_Affinity_ev 5.794

PM7_Ionization_Energy_ev 7.908

PM7_Energy_Gap_ev 2.114

PM7_Global_Hardness_ev 1.057

PM7_Global_Softness_ev 0.9460737937559129

PM7_Chemical_Potential_ev -6.851

PM7_Electronigativity_ev 6.851

PM7_Back_Donation_Energy_ev -0.26425

PM7_Electrophilicity_ev 22.20255487228004

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(4-carbamoyl-5-oxido-imidazol-1-ium-4-ylium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

SMILES C1=N[C+](C(=[N+]1C2C(C(C(O2)COP(=O)([O-])O)O)O)[O-])C(=O)N

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O[C@H]1[N]1=C(O)[C@@H](N=C1)C(=O)N)COP(=O)(O)O

InChI 1/C9H12N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14H,1H2,(H3-,10,15,17,18,19)/f/h17H,10H2

InChI_3D 1S/C9H15N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/t3-,4?,5+,6-,9-/m1/s1

AuxInfo 1/6/N:9,1,7,3,5,6,4,2,8,12,10,11,18,19,15,13,14,16,20,21,17,22/E:(17,18,19)/F:9,1,7,3,5,6,4,2,8,12,10,11,18,19,15,13,20,14,16,21,17,22/E:(18,19)/CRV:4+1,19-1/rA:34cCCC+CCCCCCNN+NO-O-OOOOOOOPHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s6;s7;d1s3;s1d2s8;s4;s2;;d4;;s7s8;s5;s6;;s9;s14d16s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s18;s19;s20;/rC:1.6196,0,0;;.3065,-.9519,0;-.2824,-1.7601,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-.9512,.3087,0;5.958,1.4103,0;-1.2767,-1.6543,0;4.9649,-.3257,0;1.805,1.4879,0;.4322,4.4874,0;-1.0666,2.0279,0;6.3295,.0458,0;4.5934,1.0388,0;5.4615,.5423,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;3.9737,1.9693,0;3.4771,1.1013,0;.6204,-2.7271,0;-.1713,-3.0783,0;.6348,4.9445,0;-1.4385,2.3621,0;6.7615,.2975,0;

Duplicates DB01945_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t0.sdf

Formula	C₉H₁₄N₃O₉P
MW	339.2
InChIKey	KEEGVPSNTAZXSV-ZCNSRCNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.05
logP	-3.4981
PSA	214.3
MR	76.1879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.60034
PM7_Total_Energy_ev	-4655.57619
PM7_Electronic_Energy_ev	-30610.20495
PM7_Dipole_Debye	18.7213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.908
PM7_LUMO_Energy_ev	-5.794
PM7_COSMO_Area_square_ang	292.76
PM7_COSMO_Volue_cubic_ang	333.29
PM7_Electron_Affinity_ev	5.794
PM7_Ionization_Energy_ev	7.908
PM7_Energy_Gap_ev	2.114
PM7_Global_Hardness_ev	1.057
PM7_Global_Softness_ev	0.9460737937559129
PM7_Chemical_Potential_ev	-6.851
PM7_Electronigativity_ev	6.851
PM7_Back_Donation_Energy_ev	-0.26425
PM7_Electrophilicity_ev	22.20255487228004
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(4-carbamoyl-5-oxido-imidazol-1-ium-4-ylium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
SMILES	C1=N[C+](C(=[N+]1C2C(C(C(O2)COP(=O)([O-])O)O)O)[O-])C(=O)N
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O[C@H]1[N]1=C(O)[C@@H](N=C1)C(=O)N)COP(=O)(O)O
InChI	1/C9H12N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14H,1H2,(H3-,10,15,17,18,19)/f/h17H,10H2
InChI_3D	1S/C9H15N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/t3-,4?,5+,6-,9-/m1/s1
AuxInfo	1/6/N:9,1,7,3,5,6,4,2,8,12,10,11,18,19,15,13,14,16,20,21,17,22/E:(17,18,19)/F:9,1,7,3,5,6,4,2,8,12,10,11,18,19,15,13,20,14,16,21,17,22/E:(18,19)/CRV:4+1,19-1/rA:34cCCC+CCCCCCNN+NO-O-OOOOOOOPHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s6;s7;d1s3;s1d2s8;s4;s2;;d4;;s7s8;s5;s6;;s9;s14d16s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s18;s19;s20;/rC:1.6196,0,0;;.3065,-.9519,0;-.2824,-1.7601,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-.9512,.3087,0;5.958,1.4103,0;-1.2767,-1.6543,0;4.9649,-.3257,0;1.805,1.4879,0;.4322,4.4874,0;-1.0666,2.0279,0;6.3295,.0458,0;4.5934,1.0388,0;5.4615,.5423,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;3.9737,1.9693,0;3.4771,1.1013,0;.6204,-2.7271,0;-.1713,-3.0783,0;.6348,4.9445,0;-1.4385,2.3621,0;6.7615,.2975,0;
Duplicates	DB01945_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t0.sdf