CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03240_p0 (3516)

Formula C₁₀H₁₃N₃O₄

MW 239.23

InChIKey VSGUEKZRMJVQOH-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.89

logP -0.8625

PSA 118.18

MR 59.3029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.28393

PM7_Total_Energy_ev -3144.58799

PM7_Electronic_Energy_ev -19946.88138

PM7_Dipole_Debye 4.17346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 240.89

PM7_COSMO_Volue_cubic_ang 267.82

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.6709715660542432

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

SMILES c12c(n(c(=O)[nH]c1=O)CC(C(=O)O)N)CCC2

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

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/h12,15H

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)/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:8,6,7,9,1,10,2,3,5,4,13,11,12,14,17,16,15/rA:30cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/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;s17;/rC:1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;.868,3.5079,0;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;1.868,2.5079,0;.8674,-2.5037,0;-.8675,.4975,0;1.734,4.0079,0;.002,4.0079,0;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;1.368,1.5079,0;.368,1.5079,0;.368,2.5079,0;-.4327,-1.2564,0;2.118,2.9409,0;2.118,2.0749,0;.002,4.5079,0;

Duplicates DB03240_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p0.sdf

Formula	C₁₀H₁₃N₃O₄
MW	239.23
InChIKey	VSGUEKZRMJVQOH-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.89
logP	-0.8625
PSA	118.18
MR	59.3029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.28393
PM7_Total_Energy_ev	-3144.58799
PM7_Electronic_Energy_ev	-19946.88138
PM7_Dipole_Debye	4.17346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	240.89
PM7_COSMO_Volue_cubic_ang	267.82
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.6709715660542432
OPENEYE_Name	(2~{S})-2-amino-3-(2,4-dioxo-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-1-yl)propanoic acid
SMILES	c12c(n(c(=O)[nH]c1=O)CC(C(=O)O)N)CCC2
Canonical_SMILES	OC(=O)[C@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)N
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/h12,15H
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)/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:8,6,7,9,1,10,2,3,5,4,13,11,12,14,17,16,15/rA:30cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/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;s17;/rC:1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;.868,3.5079,0;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;1.868,2.5079,0;.8674,-2.5037,0;-.8675,.4975,0;1.734,4.0079,0;.002,4.0079,0;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;1.368,1.5079,0;.368,1.5079,0;.368,2.5079,0;-.4327,-1.2564,0;2.118,2.9409,0;2.118,2.0749,0;.002,4.5079,0;
Duplicates	DB03240_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03240_p0.sdf