CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188841 (103125)

Formula C₁₇H₁₄BrN

MW 312.21

InChIKey TUEAFMNZOQBNSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.035

PSA 15.79

MR 83.3817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.70262

PM7_Total_Energy_ev -2684.94683

PM7_Electronic_Energy_ev -18181.79065

PM7_Dipole_Debye 2.86218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 302.84

PM7_COSMO_Volue_cubic_ang 334.52

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.5132139867027825

OPENEYE_Name 2-benzyl-5-(4-bromophenyl)-1~{H}-pyrrole

SMILES c1ccc(cc1)Cc2ccc([nH]2)c3ccc(cc3)Br

Canonical_SMILES Brc1ccc(cc1)c1ccc([nH]1)Cc1ccccc1

InChI 1/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2

InChI_3D 1S/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,11,10,17,13,12,14,16,15,19,18/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNBrHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s10;s4d5;d6s7;s8d9;d10s12;d11;s13s16;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.9663,.898,0;3.4324,2.5488,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;3.2163,1.5672,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;-4.1211,2.1895,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.8631,.4087,0;3.0623,2.885,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;.5,2.0426,0;

Duplicates ChEBI188841

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188841.sdf

Formula	C₁₇H₁₄BrN
MW	312.21
InChIKey	TUEAFMNZOQBNSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.035
PSA	15.79
MR	83.3817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.70262
PM7_Total_Energy_ev	-2684.94683
PM7_Electronic_Energy_ev	-18181.79065
PM7_Dipole_Debye	2.86218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	302.84
PM7_COSMO_Volue_cubic_ang	334.52
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.5132139867027825
OPENEYE_Name	2-benzyl-5-(4-bromophenyl)-1~{H}-pyrrole
SMILES	c1ccc(cc1)Cc2ccc([nH]2)c3ccc(cc3)Br
Canonical_SMILES	Brc1ccc(cc1)c1ccc([nH]1)Cc1ccccc1
InChI	1/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2
InChI_3D	1S/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,11,10,17,13,12,14,16,15,19,18/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNBrHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s10;s4d5;d6s7;s8d9;d10s12;d11;s13s16;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.9663,.898,0;3.4324,2.5488,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;3.2163,1.5672,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;-4.1211,2.1895,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.8631,.4087,0;3.0623,2.885,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;.5,2.0426,0;
Duplicates	ChEBI188841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188841.sdf