CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02818_p0 (3089)

Formula C₇H₈IN₃O₄

MW 325.06

InChIKey AXXYLTBQIQBTES-XIMAAISONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

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 -4.17

logP -0.7466

PSA 118.18

MR 59.3949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.54448

PM7_Total_Energy_ev -2931.43917

PM7_Electronic_Energy_ev -16279.61658

PM7_Dipole_Debye 3.60202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 235.39

PM7_COSMO_Volue_cubic_ang 257.96

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.0895388202672045

OPENEYE_Name (2~{S})-2-amino-3-(5-iodo-2,4-dioxo-pyrimidin-1-yl)propanoic acid

SMILES c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)I

Canonical_SMILES OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)N

InChI 1/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/f/h10,13H

InChI_3D 1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

AuxInfo 1/1/N:1,6,2,7,3,5,4,15,10,8,9,11,13,14,12/E:(13,14)/F:1,6,2,7,3,5,4,15,10,8,9,11,14,13,12/rA:23cCCCCCCCNNNOOOOIHHHHHHHH/rB:d1;s2;;;;s5s6;s3s4;s1s4s6;s7;d3;d4;d5;s5;s2;s1;s6;s6;s7;s8;s10;s10;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,4.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.6326,4.3786,0;-.6326,2.6466,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;2.1675,-.2506,0;.4344,4.7626,0;1.3004,4.7626,0;-1.1326,2.6466,0;

Duplicates DB02818_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02818_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02818_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02818_p0.sdf

Formula	C₇H₈IN₃O₄
MW	325.06
InChIKey	AXXYLTBQIQBTES-XIMAAISONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
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	-4.17
logP	-0.7466
PSA	118.18
MR	59.3949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.54448
PM7_Total_Energy_ev	-2931.43917
PM7_Electronic_Energy_ev	-16279.61658
PM7_Dipole_Debye	3.60202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	235.39
PM7_COSMO_Volue_cubic_ang	257.96
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.0895388202672045
OPENEYE_Name	(2~{S})-2-amino-3-(5-iodo-2,4-dioxo-pyrimidin-1-yl)propanoic acid
SMILES	c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)I
Canonical_SMILES	OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)N
InChI	1/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/f/h10,13H
InChI_3D	1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
AuxInfo	1/1/N:1,6,2,7,3,5,4,15,10,8,9,11,13,14,12/E:(13,14)/F:1,6,2,7,3,5,4,15,10,8,9,11,14,13,12/rA:23cCCCCCCCNNNOOOOIHHHHHHHH/rB:d1;s2;;;;s5s6;s3s4;s1s4s6;s7;d3;d4;d5;s5;s2;s1;s6;s6;s7;s8;s10;s10;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,4.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.6326,4.3786,0;-.6326,2.6466,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;2.1675,-.2506,0;.4344,4.7626,0;1.3004,4.7626,0;-1.1326,2.6466,0;
Duplicates	DB02818_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02818_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02818_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02818_p0.sdf