CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194166_p7 (2536746)

Formula C₂₁H₃₀BrN₂

MW 390.39

InChIKey DFCYMGRZSGDZGM-GMVHCIAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 4.5693

PSA 21.54

MR 111.896

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.04602

PM7_Total_Energy_ev -3571.86348

PM7_Electronic_Energy_ev -31869.94855

PM7_Dipole_Debye 22.26266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 388.82

PM7_COSMO_Volue_cubic_ang 474.6

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 7.422616728071419

OPENEYE_Name 2-[6-bromo-2-(1,1-dimethylallyl)-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-methyl-ammonium

SMILES c1cc(cc2c1c(c(n2CC=C(C)C)C(C=C)(C)C)CC[NH2+]C)Br

Canonical_SMILES C[NH2+]CCc1c2ccc(cc2n(c1C(C=C)(C)C)CC=C(C)C)Br

InChI 1/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3/p+1/fC21H30BrN2/h23H/q+1

InChI_3D 1S/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3/p+1

AuxInfo 1/1/N:9,13,14,15,16,17,10,2,1,18,11,20,19,3,12,7,4,5,6,8,21,24,23,22/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;d9;;d11;s12;s12;;;;s5;s11;s18;s8s10s15s16;s6s8s19;s17s20;s7;s1;s2;s3;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/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;3.3118,3.219,0;2.6427,3.9622,0;2.9517,4.9132,0;1.6645,3.7542,0;5.0357,1.5024,0;5.0359,-.4976,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.0028,2.268,0;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;3.8009,3.323,0;2.4761,5.0677,0;3.4272,4.7587,0;3.1062,5.3887,0;1.5606,4.2433,0;1.7685,3.2652,0;1.1755,3.6503,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates CHEMBL5194166_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p7.sdf

Formula	C₂₁H₃₀BrN₂
MW	390.39
InChIKey	DFCYMGRZSGDZGM-GMVHCIAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	4.5693
PSA	21.54
MR	111.896
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.04602
PM7_Total_Energy_ev	-3571.86348
PM7_Electronic_Energy_ev	-31869.94855
PM7_Dipole_Debye	22.26266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	388.82
PM7_COSMO_Volue_cubic_ang	474.6
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	7.422616728071419
OPENEYE_Name	2-[6-bromo-2-(1,1-dimethylallyl)-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-methyl-ammonium
SMILES	c1cc(cc2c1c(c(n2CC=C(C)C)C(C=C)(C)C)CC[NH2+]C)Br
Canonical_SMILES	C[NH2+]CCc1c2ccc(cc2n(c1C(C=C)(C)C)CC=C(C)C)Br
InChI	1/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3/p+1/fC21H30BrN2/h23H/q+1
InChI_3D	1S/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3/p+1
AuxInfo	1/1/N:9,13,14,15,16,17,10,2,1,18,11,20,19,3,12,7,4,5,6,8,21,24,23,22/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;d9;;d11;s12;s12;;;;s5;s11;s18;s8s10s15s16;s6s8s19;s17s20;s7;s1;s2;s3;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/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;3.3118,3.219,0;2.6427,3.9622,0;2.9517,4.9132,0;1.6645,3.7542,0;5.0357,1.5024,0;5.0359,-.4976,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.0028,2.268,0;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;3.8009,3.323,0;2.4761,5.0677,0;3.4272,4.7587,0;3.1062,5.3887,0;1.5606,4.2433,0;1.7685,3.2652,0;1.1755,3.6503,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	CHEMBL5194166_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p7.sdf