CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02257 (2516)

Formula C₄H₉BrNO₅P

MW 262

InChIKey DPNUMPJWOVYEOX-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.2541

PSA 96.88

MR 44.3801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.65749

PM7_Total_Energy_ev -2675.3038

PM7_Electronic_Energy_ev -13106.06962

PM7_Dipole_Debye 5.1001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 204.75

PM7_COSMO_Volue_cubic_ang 218.88

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.5875

PM7_Electronigativity_ev 5.5875

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.8942442621928404

OPENEYE_Name 2-[acetyl(bromo)amino]ethyl dihydrogen phosphate

SMILES C(=O)(C)N(CCOP(=O)(O)O)Br

Canonical_SMILES CC(=O)N(CCOP(=O)(O)O)Br

InChI 1/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

AuxInfo 1/1/N:2,3,4,1,12,5,6,7,8,9,10,11/E:(8,9,10)/F:2,3,4,1,12,5,6,8,9,7,10,11/E:(8,9)/rA:21nCCCCNOOOOOPBrHHHHHHHHH/rB:s1;;s3;s1s3;d1;;;;s4;d7s8s9s10;s5;s2;s2;s2;s3;s3;s4;s4;s8;s9;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;2,5.1962,0;2.366,3.8301,0;.634,4.8301,0;1,3.4641,0;1.5,4.3301,0;-1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;2.799,4.0801,0;.201,4.5801,0;

Duplicates DB02257

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02257.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02257.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02257.sdf

Formula	C₄H₉BrNO₅P
MW	262
InChIKey	DPNUMPJWOVYEOX-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.2541
PSA	96.88
MR	44.3801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.65749
PM7_Total_Energy_ev	-2675.3038
PM7_Electronic_Energy_ev	-13106.06962
PM7_Dipole_Debye	5.1001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	204.75
PM7_COSMO_Volue_cubic_ang	218.88
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.5875
PM7_Electronigativity_ev	5.5875
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.8942442621928404
OPENEYE_Name	2-[acetyl(bromo)amino]ethyl dihydrogen phosphate
SMILES	C(=O)(C)N(CCOP(=O)(O)O)Br
Canonical_SMILES	CC(=O)N(CCOP(=O)(O)O)Br
InChI	1/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
AuxInfo	1/1/N:2,3,4,1,12,5,6,7,8,9,10,11/E:(8,9,10)/F:2,3,4,1,12,5,6,8,9,7,10,11/E:(8,9)/rA:21nCCCCNOOOOOPBrHHHHHHHHH/rB:s1;;s3;s1s3;d1;;;;s4;d7s8s9s10;s5;s2;s2;s2;s3;s3;s4;s4;s8;s9;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;2,5.1962,0;2.366,3.8301,0;.634,4.8301,0;1,3.4641,0;1.5,4.3301,0;-1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;2.799,4.0801,0;.201,4.5801,0;
Duplicates	DB02257
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02257.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02257.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02257.sdf