CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04000_p7 (4294)

Formula C₇H₈BrN₃O₄

MW 278.06

InChIKey AEKIJKSVXKWGRJ-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

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 -3.76

logP -2.0058

PSA 119.8

MR 55.6356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.4942

PM7_Total_Energy_ev -2929.21065

PM7_Electronic_Energy_ev -16350.26185

PM7_Dipole_Debye 14.03018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 227.17

PM7_COSMO_Volue_cubic_ang 245.62

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.012284037423947

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5-bromo-2,4-dioxo-pyrimidin-1-yl)propanoate

SMILES c1c(c(=O)[nH]c(=O)n1CC(C(=O)[O-])[NH3+])Br

Canonical_SMILES OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)[NH3+]

InChI 1/C7H8BrN3O4/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/h9-10H

InChI_3D 1S/C7H8BrN3O4/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)/p+1/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:m/E:m/rA:23cCCCCCCCNNN+OOOO-BrHHHHHHHH/rB:d1;s2;;;;s5s6;s3s4;s1s4s6;s7;d3;d4;d5;s5;s2;s1;s6;s6;s7;s8;s10;s10;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.8674,3.5126,0;.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;2.3674,2.6466,0;2.3674,4.3786,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;2.1675,-.2506,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,5.0126,0;

Duplicates DB04000_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04000_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04000_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04000_p7.sdf

Formula	C₇H₈BrN₃O₄
MW	278.06
InChIKey	AEKIJKSVXKWGRJ-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
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	-3.76
logP	-2.0058
PSA	119.8
MR	55.6356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.4942
PM7_Total_Energy_ev	-2929.21065
PM7_Electronic_Energy_ev	-16350.26185
PM7_Dipole_Debye	14.03018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	227.17
PM7_COSMO_Volue_cubic_ang	245.62
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.012284037423947
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5-bromo-2,4-dioxo-pyrimidin-1-yl)propanoate
SMILES	c1c(c(=O)[nH]c(=O)n1CC(C(=O)[O-])[NH3+])Br
Canonical_SMILES	OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)[NH3+]
InChI	1/C7H8BrN3O4/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/h9-10H
InChI_3D	1S/C7H8BrN3O4/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)/p+1/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:m/E:m/rA:23cCCCCCCCNNN+OOOO-BrHHHHHHHH/rB:d1;s2;;;;s5s6;s3s4;s1s4s6;s7;d3;d4;d5;s5;s2;s1;s6;s6;s7;s8;s10;s10;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.8674,3.5126,0;.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;2.3674,2.6466,0;2.3674,4.3786,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;2.1675,-.2506,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,5.0126,0;
Duplicates	DB04000_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04000_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04000_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04000_p7.sdf