CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196391_p7 (2539182)

Formula C₉H₁₁BrNO

MW 229.1

InChIKey LTCCXGUWMATUKA-AVMHWHQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.2525

PSA 47.87

MR 52.5961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.0867

PM7_Total_Energy_ev -1949.9299

PM7_Electronic_Energy_ev -10703.03722

PM7_Dipole_Debye 17.84736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.25

PM7_LUMO_Energy_ev -3.937

PM7_COSMO_Area_square_ang 211.88

PM7_COSMO_Volue_cubic_ang 223.5

PM7_Electron_Affinity_ev 3.937

PM7_Ionization_Energy_ev 12.25

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -8.0935

PM7_Electronigativity_ev 8.0935

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 7.879795771682907

OPENEYE_Name [(1~{R},2~{R})-2-(4-bromo-3-hydroxy-phenyl)cyclopropyl]ammonium

SMILES c1cc(c(cc1C2CC2[NH3+])O)Br

Canonical_SMILES Brc1ccc(cc1O)[C@H]1C[C@H]1[NH3+]

InChI 1/C9H10BrNO/c10-7-2-1-5(3-9(7)12)6-4-8(6)11/h1-3,6,8,12H,4,11H2/p+1/fC9H11BrNO/h11H/q+1

InChI_3D 1S/C9H10BrNO/c10-7-2-1-5(3-9(7)12)6-4-8(6)11/h1-3,6,8,12H,4,11H2/p+1/t6-,8-/m1/s1

AuxInfo 1/1/N:1,2,3,7,4,8,6,9,5,12,10,11/F:m/rA:23cCCCCCCCCCN+OBrHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.3413,-2.6899,0;0,-1.75,0;-.9867,-1.9236,0;-2.5013,-2.8003,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.0919,-2.9395,0;-.6622,-3.0734,0;.4924,-1.8366,0;-1.1579,-1.4538,0;-2.2508,-3.233,0;-2.7518,-2.3675,0;1.7365,2.5001,0;-2.9341,-3.0507,0;

Duplicates CHEMBL5196391_p7;CHEMBL5204118_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p7.sdf

Formula	C₉H₁₁BrNO
MW	229.1
InChIKey	LTCCXGUWMATUKA-AVMHWHQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.2525
PSA	47.87
MR	52.5961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.0867
PM7_Total_Energy_ev	-1949.9299
PM7_Electronic_Energy_ev	-10703.03722
PM7_Dipole_Debye	17.84736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.25
PM7_LUMO_Energy_ev	-3.937
PM7_COSMO_Area_square_ang	211.88
PM7_COSMO_Volue_cubic_ang	223.5
PM7_Electron_Affinity_ev	3.937
PM7_Ionization_Energy_ev	12.25
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-8.0935
PM7_Electronigativity_ev	8.0935
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	7.879795771682907
OPENEYE_Name	[(1~{R},2~{R})-2-(4-bromo-3-hydroxy-phenyl)cyclopropyl]ammonium
SMILES	c1cc(c(cc1C2CC2[NH3+])O)Br
Canonical_SMILES	Brc1ccc(cc1O)[C@H]1C[C@H]1[NH3+]
InChI	1/C9H10BrNO/c10-7-2-1-5(3-9(7)12)6-4-8(6)11/h1-3,6,8,12H,4,11H2/p+1/fC9H11BrNO/h11H/q+1
InChI_3D	1S/C9H10BrNO/c10-7-2-1-5(3-9(7)12)6-4-8(6)11/h1-3,6,8,12H,4,11H2/p+1/t6-,8-/m1/s1
AuxInfo	1/1/N:1,2,3,7,4,8,6,9,5,12,10,11/F:m/rA:23cCCCCCCCCCN+OBrHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.3413,-2.6899,0;0,-1.75,0;-.9867,-1.9236,0;-2.5013,-2.8003,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.0919,-2.9395,0;-.6622,-3.0734,0;.4924,-1.8366,0;-1.1579,-1.4538,0;-2.2508,-3.233,0;-2.7518,-2.3675,0;1.7365,2.5001,0;-2.9341,-3.0507,0;
Duplicates	CHEMBL5196391_p7;CHEMBL5204118_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p7.sdf