CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100937_p7 (986)

Formula C₁₄H₁₆BrN₂

MW 292.2

InChIKey RMSARLSHTAKJRY-VALMOJLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.8014

PSA 20.23

MR 80.9774

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.65997

PM7_Total_Energy_ev -2523.21969

PM7_Electronic_Energy_ev -17307.10277

PM7_Dipole_Debye 18.92325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.265

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 277.82

PM7_COSMO_Volue_cubic_ang 305.13

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 11.265

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -7.5615

PM7_Electronigativity_ev 7.5615

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 7.719222660996355

OPENEYE_Name 5-bromo-3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)Br

Canonical_SMILES C[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(Br)cc2

InChI 1/C14H15BrN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3/p+1/fC14H16BrN2/h17H/q+1

InChI_3D 1S/C14H15BrN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3/p+1

AuxInfo 1/1/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,17,15,16/F:m/rA:33cCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;2.1423,-3.0382,0;

Duplicates CHEMBL100937_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100937_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100937_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100937_p7.sdf

Formula	C₁₄H₁₆BrN₂
MW	292.2
InChIKey	RMSARLSHTAKJRY-VALMOJLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.8014
PSA	20.23
MR	80.9774
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.65997
PM7_Total_Energy_ev	-2523.21969
PM7_Electronic_Energy_ev	-17307.10277
PM7_Dipole_Debye	18.92325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.265
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	277.82
PM7_COSMO_Volue_cubic_ang	305.13
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	11.265
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-7.5615
PM7_Electronigativity_ev	7.5615
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	7.719222660996355
OPENEYE_Name	5-bromo-3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)Br
Canonical_SMILES	C[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(Br)cc2
InChI	1/C14H15BrN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3/p+1/fC14H16BrN2/h17H/q+1
InChI_3D	1S/C14H15BrN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3/p+1
AuxInfo	1/1/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,17,15,16/F:m/rA:33cCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;2.1423,-3.0382,0;
Duplicates	CHEMBL100937_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100937_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100937_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100937_p7.sdf