CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111819_m2 (12907)

Formula C₁₃H₁₁BrN₂O

MW 291.15

InChIKey YRYJSDPQWKIQRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.7956

PSA 37.91

MR 72.7577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.8876

PM7_Total_Energy_ev -2634.46429

PM7_Electronic_Energy_ev -16634.72514

PM7_Dipole_Debye 3.63753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 262.72

PM7_COSMO_Volue_cubic_ang 283.84

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 2.956781466290695

OPENEYE_Name 6-bromo-7-methoxy-1-methyl-9~{H}-pyrido[3,4-b]indole

SMILES c1cnc(c2c1c3cc(c(cc3[nH]2)OC)Br)C

Canonical_SMILES COc1cc2[nH]c3c(c2cc1Br)ccnc3C

InChI 1/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3

InChI_3D 1S/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3

AuxInfo 1/0/N:12,13,1,4,2,3,11,5,6,10,7,9,8,17,14,15,16/rA:28nCCCCCCCCCCCCCNNOBrHHHHHHHHHHH/rB:;;d1;s1;d2s5;d3s6;d5;s3;s2d9;s8;s11;;s4d11;s7s8;s9s13;s10;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s15;/rC:3.3258,-.2052,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;;3.9487,1.7045,0;4.2571,2.6558,0;-1.6017,2.1193,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;-.6674,-.7447,0;3.1701,-.6803,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4112,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.1548,2.5893,0;

Duplicates CHEMBL111819_m2;CHEMBL113173

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111819_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111819_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111819_m2.sdf

Formula	C₁₃H₁₁BrN₂O
MW	291.15
InChIKey	YRYJSDPQWKIQRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.7956
PSA	37.91
MR	72.7577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.8876
PM7_Total_Energy_ev	-2634.46429
PM7_Electronic_Energy_ev	-16634.72514
PM7_Dipole_Debye	3.63753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	262.72
PM7_COSMO_Volue_cubic_ang	283.84
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	2.956781466290695
OPENEYE_Name	6-bromo-7-methoxy-1-methyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1cnc(c2c1c3cc(c(cc3[nH]2)OC)Br)C
Canonical_SMILES	COc1cc2[nH]c3c(c2cc1Br)ccnc3C
InChI	1/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3
InChI_3D	1S/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3
AuxInfo	1/0/N:12,13,1,4,2,3,11,5,6,10,7,9,8,17,14,15,16/rA:28nCCCCCCCCCCCCCNNOBrHHHHHHHHHHH/rB:;;d1;s1;d2s5;d3s6;d5;s3;s2d9;s8;s11;;s4d11;s7s8;s9s13;s10;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s15;/rC:3.3258,-.2052,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;;3.9487,1.7045,0;4.2571,2.6558,0;-1.6017,2.1193,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;-.6674,-.7447,0;3.1701,-.6803,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4112,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.1548,2.5893,0;
Duplicates	CHEMBL111819_m2;CHEMBL113173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111819_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111819_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111819_m2.sdf