CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194440 (2537050)

Formula C₁₀H₁₀BrN

MW 224.1

InChIKey IOGAIEWEHFPGNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.5472

PSA 15.79

MR 55.9307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.51998

PM7_Total_Energy_ev -1771.85873

PM7_Electronic_Energy_ev -9861.25862

PM7_Dipole_Debye 4.65703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 212.21

PM7_COSMO_Volue_cubic_ang 218.14

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.329113524337646

OPENEYE_Name 5-bromo-2,3-dimethyl-1~{H}-indole

SMILES c1cc(cc2c1[nH]c(c2C)C)Br

Canonical_SMILES Brc1ccc2c(c1)c(C)c([nH]2)C

InChI 1/C10H10BrN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3

InChI_3D 1S/C10H10BrN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3

AuxInfo 1/0/N:9,10,2,1,3,5,8,7,4,6,12,11/rA:22nCCCCCCCCCCNBrHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;s6s8;s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;

Duplicates CHEMBL5194440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194440.sdf

Formula	C₁₀H₁₀BrN
MW	224.1
InChIKey	IOGAIEWEHFPGNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.5472
PSA	15.79
MR	55.9307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.51998
PM7_Total_Energy_ev	-1771.85873
PM7_Electronic_Energy_ev	-9861.25862
PM7_Dipole_Debye	4.65703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	212.21
PM7_COSMO_Volue_cubic_ang	218.14
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.329113524337646
OPENEYE_Name	5-bromo-2,3-dimethyl-1~{H}-indole
SMILES	c1cc(cc2c1[nH]c(c2C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)c(C)c([nH]2)C
InChI	1/C10H10BrN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3
InChI_3D	1S/C10H10BrN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3
AuxInfo	1/0/N:9,10,2,1,3,5,8,7,4,6,12,11/rA:22nCCCCCCCCCCNBrHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;s6s8;s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194440.sdf