CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03240_p7 (3517)

Formula C₁₀H₁₃N₃O₄

MW 239.23

InChIKey VSGUEKZRMJVQOH-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.18

logP -2.2796

PSA 119.8

MR 60.5606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.73177

PM7_Total_Energy_ev -3143.16744

PM7_Electronic_Energy_ev -19993.23546

PM7_Dipole_Debye 14.47045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 239.14

PM7_COSMO_Volue_cubic_ang 264.36

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.5292303618711385

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2,4-dioxo-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-1-yl)propanoate

SMILES c12c(n(c(=O)[nH]c1=O)CC(C(=O)[O-])[NH3+])CCC2

Canonical_SMILES OC(=O)[C@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)[NH3+]

InChI 1/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/f/h11-12H

InChI_3D 1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/p+1/t6-/m0/s1

AuxInfo 1/1/N:8,6,7,9,1,10,2,3,5,4,13,11,12,14,16,17,15/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHH/rB:d1;s1;;;s1;s2;s6s7;;s5s9;s3s4;s2s4s9;s10;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;-.132,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;.868,1.5079,0;.868,2.5079,0;0,-1.0058,0;.868,.5079,0;.868,3.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.632,3.3739,0;-.632,1.6419,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;.368,1.5079,0;1.368,1.5079,0;1.368,2.5079,0;-.4327,-1.2564,0;.368,3.5079,0;1.368,3.5079,0;.868,4.0079,0;

Duplicates DB03240_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p7.sdf

Formula	C₁₀H₁₃N₃O₄
MW	239.23
InChIKey	VSGUEKZRMJVQOH-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.18
logP	-2.2796
PSA	119.8
MR	60.5606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.73177
PM7_Total_Energy_ev	-3143.16744
PM7_Electronic_Energy_ev	-19993.23546
PM7_Dipole_Debye	14.47045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	239.14
PM7_COSMO_Volue_cubic_ang	264.36
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.5292303618711385
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2,4-dioxo-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-1-yl)propanoate
SMILES	c12c(n(c(=O)[nH]c1=O)CC(C(=O)[O-])[NH3+])CCC2
Canonical_SMILES	OC(=O)[C@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)[NH3+]
InChI	1/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/f/h11-12H
InChI_3D	1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/p+1/t6-/m0/s1
AuxInfo	1/1/N:8,6,7,9,1,10,2,3,5,4,13,11,12,14,16,17,15/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHH/rB:d1;s1;;;s1;s2;s6s7;;s5s9;s3s4;s2s4s9;s10;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;-.132,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;.868,1.5079,0;.868,2.5079,0;0,-1.0058,0;.868,.5079,0;.868,3.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.632,3.3739,0;-.632,1.6419,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;.368,1.5079,0;1.368,1.5079,0;1.368,2.5079,0;-.4327,-1.2564,0;.368,3.5079,0;1.368,3.5079,0;.868,4.0079,0;
Duplicates	DB03240_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p7.sdf