CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195087_m2_p0 (2537758)

Formula C₁₅H₁₅BrN₂O

MW 319.2

InChIKey BXDNUVWSNANIHB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.9701

PSA 55.12

MR 79.1396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.4735

PM7_Total_Energy_ev -2934.70924

PM7_Electronic_Energy_ev -19917.04244

PM7_Dipole_Debye 3.3418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 305.55

PM7_COSMO_Volue_cubic_ang 333.65

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 3.0715422009792492

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-bromo-benzamide

SMILES c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)Br

Canonical_SMILES NC[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)/f/h18H

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)/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:34cCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHH/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;/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;-2.25,3.3274,0;-2.25,4.1934,0;-.433,5.0104,0;

Duplicates CHEMBL5195087_m2_p0;CHEMBL5222345_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p0.sdf

Formula	C₁₅H₁₅BrN₂O
MW	319.2
InChIKey	BXDNUVWSNANIHB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.9701
PSA	55.12
MR	79.1396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.4735
PM7_Total_Energy_ev	-2934.70924
PM7_Electronic_Energy_ev	-19917.04244
PM7_Dipole_Debye	3.3418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	305.55
PM7_COSMO_Volue_cubic_ang	333.65
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	3.0715422009792492
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-bromo-benzamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)Br
Canonical_SMILES	NC[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)/f/h18H
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)/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:34cCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHH/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;/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;-2.25,3.3274,0;-2.25,4.1934,0;-.433,5.0104,0;
Duplicates	CHEMBL5195087_m2_p0;CHEMBL5222345_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195087_m2_p0.sdf