CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195087_m2_p7 (2537759)

Formula C₁₅H₁₆BrN₂O

MW 320.21

InChIKey BXDNUVWSNANIHB-AJELGFIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.553

PSA 56.74

MR 80.3973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.94812

PM7_Total_Energy_ev -2942.01025

PM7_Electronic_Energy_ev -20249.86153

PM7_Dipole_Debye 14.92711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.066

PM7_LUMO_Energy_ev -3.682

PM7_COSMO_Area_square_ang 306.48

PM7_COSMO_Volue_cubic_ang 333.85

PM7_Electron_Affinity_ev 3.682

PM7_Ionization_Energy_ev 12.066

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -7.874

PM7_Electronigativity_ev 7.874

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 7.395023377862596

OPENEYE_Name [(2~{R})-2-[(3-bromobenzoyl)amino]-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)Br

Canonical_SMILES [NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)Br

InChI 1/C15H15BrN2O/c16-13-8-4-7-12(9-13)15(19)18-14(10-17)11-5-2-1-3-6-11/h1-9,14H,10,17H2,(H,18,19)/p+1/fC15H16BrN2O/h17-18H/q+1

InChI_3D 1S/C15H15BrN2O/c16-13-8-4-7-12(9-13)15(19)18-14(10-17)11-5-2-1-3-6-11/h1-9,14H,10,17H2,(H,18,19)/p+1/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,14,11,10,12,15,13,19,16,17,18/E:(2,3)(5,6)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+NOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;s11s14;s14;s13s15;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7357,7.7617,0;1.7314,6.7617,0;-.8675,1.5027,0;.8675,1.5027,0;.8659,8.2656,0;-.0038,6.7643,0;.866,6.2604,0;0,2.0104,0;-.0082,7.7694,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;-.8735,8.2707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,8.0104,0;2.164,6.511,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8681,8.7656,0;-.4364,6.5136,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;

Duplicates CHEMBL5195087_m2_p7;CHEMBL5222345_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p7.sdf

Formula	C₁₅H₁₆BrN₂O
MW	320.21
InChIKey	BXDNUVWSNANIHB-AJELGFIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.553
PSA	56.74
MR	80.3973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.94812
PM7_Total_Energy_ev	-2942.01025
PM7_Electronic_Energy_ev	-20249.86153
PM7_Dipole_Debye	14.92711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.066
PM7_LUMO_Energy_ev	-3.682
PM7_COSMO_Area_square_ang	306.48
PM7_COSMO_Volue_cubic_ang	333.85
PM7_Electron_Affinity_ev	3.682
PM7_Ionization_Energy_ev	12.066
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-7.874
PM7_Electronigativity_ev	7.874
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	7.395023377862596
OPENEYE_Name	[(2~{R})-2-[(3-bromobenzoyl)amino]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)Br
Canonical_SMILES	[NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)Br
InChI	1/C15H15BrN2O/c16-13-8-4-7-12(9-13)15(19)18-14(10-17)11-5-2-1-3-6-11/h1-9,14H,10,17H2,(H,18,19)/p+1/fC15H16BrN2O/h17-18H/q+1
InChI_3D	1S/C15H15BrN2O/c16-13-8-4-7-12(9-13)15(19)18-14(10-17)11-5-2-1-3-6-11/h1-9,14H,10,17H2,(H,18,19)/p+1/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,14,11,10,12,15,13,19,16,17,18/E:(2,3)(5,6)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+NOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;s11s14;s14;s13s15;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7357,7.7617,0;1.7314,6.7617,0;-.8675,1.5027,0;.8675,1.5027,0;.8659,8.2656,0;-.0038,6.7643,0;.866,6.2604,0;0,2.0104,0;-.0082,7.7694,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;-.8735,8.2707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,8.0104,0;2.164,6.511,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8681,8.7656,0;-.4364,6.5136,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;
Duplicates	CHEMBL5195087_m2_p7;CHEMBL5222345_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p7.sdf