CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13960_t0 (11731)

Formula C₃H₆BrNO₄

MW 199.99

InChIKey LVDKZNITIUWNER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -0.2465

PSA 90.12

MR 33.2911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.60778

PM7_Total_Energy_ev -2036.10066

PM7_Electronic_Energy_ev -8699.54526

PM7_Dipole_Debye 3.50039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 161.79

PM7_COSMO_Volue_cubic_ang 165.29

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 9.614

PM7_Global_Hardness_ev 4.807

PM7_Global_Softness_ev 0.20802995631370919

PM7_Chemical_Potential_ev -6.047

PM7_Electronigativity_ev 6.047

PM7_Back_Donation_Energy_ev -1.20175

PM7_Electrophilicity_ev 3.8034334304139796

OPENEYE_Name 2-bromo-2-nitro-propane-1,3-diol

SMILES C(C(CO)([N+](=O)[O-])Br)O

Canonical_SMILES OCC([N](=O)O)(CO)Br

InChI 1/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

InChI_3D 1S/C3H7BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2,(H,8,9)

AuxInfo 1/0/N:1,2,3,9,4,7,8,5,6/E:(1,2)(6,7)(8,9)/CRV:5.5/rA:15nCCCN+O-OOOBrHHHHHH/rB:;s1s2;s3;s4;d4;s1;s2;s3;s1;s1;s2;s2;s7;s8;/rC:;2,0,0;1,0,0;1,1,0;.134,1.5,0;1.866,1.5,0;-1,0,0;3,0,0;1,-1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;-1.25,-.433,0;3.25,.433,0;

Duplicates DB13960_t0;DB13960_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13960_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13960_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13960_t0.sdf

Formula	C₃H₆BrNO₄
MW	199.99
InChIKey	LVDKZNITIUWNER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-0.2465
PSA	90.12
MR	33.2911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.60778
PM7_Total_Energy_ev	-2036.10066
PM7_Electronic_Energy_ev	-8699.54526
PM7_Dipole_Debye	3.50039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	161.79
PM7_COSMO_Volue_cubic_ang	165.29
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	9.614
PM7_Global_Hardness_ev	4.807
PM7_Global_Softness_ev	0.20802995631370919
PM7_Chemical_Potential_ev	-6.047
PM7_Electronigativity_ev	6.047
PM7_Back_Donation_Energy_ev	-1.20175
PM7_Electrophilicity_ev	3.8034334304139796
OPENEYE_Name	2-bromo-2-nitro-propane-1,3-diol
SMILES	C(C(CO)([N+](=O)[O-])Br)O
Canonical_SMILES	OCC([N](=O)O)(CO)Br
InChI	1/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChI_3D	1S/C3H7BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2,(H,8,9)
AuxInfo	1/0/N:1,2,3,9,4,7,8,5,6/E:(1,2)(6,7)(8,9)/CRV:5.5/rA:15nCCCN+O-OOOBrHHHHHH/rB:;s1s2;s3;s4;d4;s1;s2;s3;s1;s1;s2;s2;s7;s8;/rC:;2,0,0;1,0,0;1,1,0;.134,1.5,0;1.866,1.5,0;-1,0,0;3,0,0;1,-1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;-1.25,-.433,0;3.25,.433,0;
Duplicates	DB13960_t0;DB13960_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13960_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13960_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13960_t0.sdf