CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196391_p0 (2539181)

Formula C₉H₁₀BrNO

MW 228.09

InChIKey LTCCXGUWMATUKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.6696

PSA 46.25

MR 51.3384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.96924

PM7_Total_Energy_ev -1943.25291

PM7_Electronic_Energy_ev -10401.4492

PM7_Dipole_Debye 3.94602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 210.75

PM7_COSMO_Volue_cubic_ang 220.1

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 2.5609259133197186

OPENEYE_Name 5-[(1~{R},2~{R})-2-aminocyclopropyl]-2-bromo-phenol

SMILES c1cc(c(cc1C2CC2N)O)Br

Canonical_SMILES N[C@@H]1C[C@@H]1c1ccc(c(c1)O)Br

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

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/t6-,8-/m1/s1

AuxInfo 1/0/N:1,2,3,7,4,8,6,9,5,12,10,11/rA:22cCCCCCCCCCNOBrHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;/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;-1.8522,-2.4246,0;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;-1.8517,-2.9246,0;-2.2855,-2.175,0;1.7365,2.5001,0;

Duplicates CHEMBL5196391_p0;CHEMBL5204118_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p0.sdf

Formula	C₉H₁₀BrNO
MW	228.09
InChIKey	LTCCXGUWMATUKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.6696
PSA	46.25
MR	51.3384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.96924
PM7_Total_Energy_ev	-1943.25291
PM7_Electronic_Energy_ev	-10401.4492
PM7_Dipole_Debye	3.94602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	210.75
PM7_COSMO_Volue_cubic_ang	220.1
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	2.5609259133197186
OPENEYE_Name	5-[(1~{R},2~{R})-2-aminocyclopropyl]-2-bromo-phenol
SMILES	c1cc(c(cc1C2CC2N)O)Br
Canonical_SMILES	N[C@@H]1C[C@@H]1c1ccc(c(c1)O)Br
InChI	1/C9H10BrNO/c10-7-2-1-5(3-9(7)12)6-4-8(6)11/h1-3,6,8,12H,4,11H2
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/t6-,8-/m1/s1
AuxInfo	1/0/N:1,2,3,7,4,8,6,9,5,12,10,11/rA:22cCCCCCCCCCNOBrHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;/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;-1.8522,-2.4246,0;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;-1.8517,-2.9246,0;-2.2855,-2.175,0;1.7365,2.5001,0;
Duplicates	CHEMBL5196391_p0;CHEMBL5204118_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196391_p0.sdf