CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08580 (8196)

Formula C₁₈H₁₈BrClN₂O

MW 393.71

InChIKey JEGGWFHNKPRKTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.0511

PSA 46.33

MR 102.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.04772

PM7_Total_Energy_ev -3611.22275

PM7_Electronic_Energy_ev -27706.83316

PM7_Dipole_Debye 4.99396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 346.6

PM7_COSMO_Volue_cubic_ang 412.79

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.5027004998193423

OPENEYE_Name (2-amino-5-bromo-phenyl)-[(2~{R})-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methanone

SMILES c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl

Canonical_SMILES Brc1ccc(c(c1)C(=O)N1CCC[C@@H]1Cc1ccccc1Cl)N

InChI 1/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2

InChI_3D 1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1

AuxInfo 1/0/N:1,2,14,3,15,5,6,4,16,18,7,9,12,17,8,11,10,13,23,22,20,19,21/rA:41cCCCCCCCCCCCCCCCCCCNNOClBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d8;d5s9;s6d7;s8;;s14;s14;s15;s9s17;s13s16s17;s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;/rC:4.1903,-.5655,0;5.0598,-.0715,0;3.3248,-.0645,0;-1.2363,5.2938,0;5.0638,.9337,0;-2.1068,4.7911,0;-1.2392,3.2886,0;-.3687,3.7913,0;3.3288,.9407,0;-.3716,4.7913,0;4.1984,1.4449,0;-2.1126,3.786,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;.5008,1.5426,0;.4943,5.2914,0;1.3634,3.7939,0;4.2024,2.4449,0;-2.9786,3.2859,0;4.1883,-1.0655,0;5.4914,-.3238,0;2.8911,-.3134,0;-1.2356,5.7938,0;5.4986,1.1807,0;-2.5391,5.0423,0;-1.2376,2.7886,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3815,2.0678,0;2.0647,2.25,0;.4943,5.7914,0;.9274,5.0414,0;

Duplicates DB08580

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08580.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08580.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08580.sdf

Formula	C₁₈H₁₈BrClN₂O
MW	393.71
InChIKey	JEGGWFHNKPRKTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.0511
PSA	46.33
MR	102.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.04772
PM7_Total_Energy_ev	-3611.22275
PM7_Electronic_Energy_ev	-27706.83316
PM7_Dipole_Debye	4.99396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	346.6
PM7_COSMO_Volue_cubic_ang	412.79
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.5027004998193423
OPENEYE_Name	(2-amino-5-bromo-phenyl)-[(2~{R})-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILES	c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
Canonical_SMILES	Brc1ccc(c(c1)C(=O)N1CCC[C@@H]1Cc1ccccc1Cl)N
InChI	1/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2
InChI_3D	1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
AuxInfo	1/0/N:1,2,14,3,15,5,6,4,16,18,7,9,12,17,8,11,10,13,23,22,20,19,21/rA:41cCCCCCCCCCCCCCCCCCCNNOClBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d8;d5s9;s6d7;s8;;s14;s14;s15;s9s17;s13s16s17;s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;/rC:4.1903,-.5655,0;5.0598,-.0715,0;3.3248,-.0645,0;-1.2363,5.2938,0;5.0638,.9337,0;-2.1068,4.7911,0;-1.2392,3.2886,0;-.3687,3.7913,0;3.3288,.9407,0;-.3716,4.7913,0;4.1984,1.4449,0;-2.1126,3.786,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;.5008,1.5426,0;.4943,5.2914,0;1.3634,3.7939,0;4.2024,2.4449,0;-2.9786,3.2859,0;4.1883,-1.0655,0;5.4914,-.3238,0;2.8911,-.3134,0;-1.2356,5.7938,0;5.4986,1.1807,0;-2.5391,5.0423,0;-1.2376,2.7886,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3815,2.0678,0;2.0647,2.25,0;.4943,5.7914,0;.9274,5.0414,0;
Duplicates	DB08580
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08580.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08580.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08580.sdf