CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194166_p0 (2536745)

Formula C₂₁H₂₉BrN₂

MW 389.38

InChIKey DFCYMGRZSGDZGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.9864

PSA 16.96

MR 110.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.35702

PM7_Total_Energy_ev -3564.64555

PM7_Electronic_Energy_ev -31457.02346

PM7_Dipole_Debye 3.32206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 386.25

PM7_COSMO_Volue_cubic_ang 469.88

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.151

PM7_Electronigativity_ev 4.151

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.154388722180545

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

SMILES c1cc(cc2c1c(c(n2CC=C(C)C)C(C=C)(C)C)CCNC)Br

Canonical_SMILES CNCCc1c2ccc(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

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

AuxInfo 1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;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;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;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.1098,-3.2697,0;

Duplicates CHEMBL5194166_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p0.sdf

Formula	C₂₁H₂₉BrN₂
MW	389.38
InChIKey	DFCYMGRZSGDZGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.9864
PSA	16.96
MR	110.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.35702
PM7_Total_Energy_ev	-3564.64555
PM7_Electronic_Energy_ev	-31457.02346
PM7_Dipole_Debye	3.32206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	386.25
PM7_COSMO_Volue_cubic_ang	469.88
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.151
PM7_Electronigativity_ev	4.151
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.154388722180545
OPENEYE_Name	2-[6-bromo-2-(1,1-dimethylallyl)-1-(3-methylbut-2-enyl)indol-3-yl]-~{N}-methyl-ethanamine
SMILES	c1cc(cc2c1c(c(n2CC=C(C)C)C(C=C)(C)C)CCNC)Br
Canonical_SMILES	CNCCc1c2ccc(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
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
AuxInfo	1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;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;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;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.1098,-3.2697,0;
Duplicates	CHEMBL5194166_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194166_p0.sdf