CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188610_p0 (102915)

Formula C₁₆H₂₁BrN₂

MW 321.26

InChIKey GQHSCJUTJKLZPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.5468

PSA 27.82

MR 86.9834

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.16356

PM7_Total_Energy_ev -2842.79055

PM7_Electronic_Energy_ev -21336.1428

PM7_Dipole_Debye 2.44138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 318.65

PM7_COSMO_Volue_cubic_ang 364.74

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.394049689440994

OPENEYE_Name 2-[6-bromo-2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]-~{N}-methyl-ethanamine

SMILES c1cc(cc2c1c(c([nH]2)C(C=C)(C)C)CCNC)Br

Canonical_SMILES CNCCc1c2ccc(cc2[nH]c1C(C=C)(C)C)Br

InChI 1/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3

InChI_3D 1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3

AuxInfo 1/0/N:9,11,12,13,10,2,1,14,15,3,7,4,5,6,8,16,19,18,17/E:(2,3)/rA:40nCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;d9;;;;s5;s14;s8s10s11s12;s6s8;s13s15;s7;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.5359,-.3635,0;6.0358,.5025,0;5.0357,1.5024,0;5.0359,-.4976,0;2.9515,-3.9088,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.0358,.5024,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;6.2859,-.7966,0;7.0359,-.3635,0;6.2858,.9355,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;3.3231,-4.2434,0;2.58,-3.5742,0;2.617,-4.2804,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;

Duplicates ChEBI188610_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p0.sdf

Formula	C₁₆H₂₁BrN₂
MW	321.26
InChIKey	GQHSCJUTJKLZPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.5468
PSA	27.82
MR	86.9834
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.16356
PM7_Total_Energy_ev	-2842.79055
PM7_Electronic_Energy_ev	-21336.1428
PM7_Dipole_Debye	2.44138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	318.65
PM7_COSMO_Volue_cubic_ang	364.74
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.394049689440994
OPENEYE_Name	2-[6-bromo-2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]-~{N}-methyl-ethanamine
SMILES	c1cc(cc2c1c(c([nH]2)C(C=C)(C)C)CCNC)Br
Canonical_SMILES	CNCCc1c2ccc(cc2[nH]c1C(C=C)(C)C)Br
InChI	1/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3
InChI_3D	1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3
AuxInfo	1/0/N:9,11,12,13,10,2,1,14,15,3,7,4,5,6,8,16,19,18,17/E:(2,3)/rA:40nCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;d9;;;;s5;s14;s8s10s11s12;s6s8;s13s15;s7;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.5359,-.3635,0;6.0358,.5025,0;5.0357,1.5024,0;5.0359,-.4976,0;2.9515,-3.9088,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.0358,.5024,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;6.2859,-.7966,0;7.0359,-.3635,0;6.2858,.9355,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;3.3231,-4.2434,0;2.58,-3.5742,0;2.617,-4.2804,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;
Duplicates	ChEBI188610_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p0.sdf