CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194573 (107745)

Formula C₁₂H₁₄BrN₂O

MW 282.16

InChIKey DRYZSXZIARYNFR-VDIVNETBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

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 3.32

logP 2.7768

PSA 32.86

MR 68.1816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.64794

PM7_Total_Energy_ev -2545.69036

PM7_Electronic_Energy_ev -16441.62184

PM7_Dipole_Debye 18.57576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.9

PM7_LUMO_Energy_ev -4.576

PM7_COSMO_Area_square_ang 258.69

PM7_COSMO_Volue_cubic_ang 283.31

PM7_Electron_Affinity_ev 4.576

PM7_Ionization_Energy_ev 11.9

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -8.238

PM7_Electronigativity_ev 8.238

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 9.266062807209176

OPENEYE_Name (6-bromo-1~{H}-indole-3-carbonyl)-trimethyl-ammonium

SMILES c1cc(cc2c1c(c[nH]2)C(=O)[N+](C)(C)C)Br

Canonical_SMILES Brc1ccc2c(c1)[nH]cc2C(=O)[N+](C)(C)C

InChI 1/C12H13BrN2O/c1-15(2,3)12(16)10-7-14-11-6-8(13)4-5-9(10)11/h4-7H,1-3H3/p+1/fC12H14BrN2O/h14H/q+1

InChI_3D 1S/C12H13BrN2O/c1-15(2,3)12(16)10-7-14-11-6-8(13)4-5-9(10)11/h4-7H,1-3H3/p+1

AuxInfo 1/5/N:10,11,12,2,1,3,4,8,5,6,7,9,16,13,14,15/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:30nCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;;;;s4s7;s9s10s11s12;d9;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;4.1889,-.4934,0;3.7729,-2.4497,0;4.959,-1.6795,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.6998,-.3894,0;4.6779,-.5974,0;4.2928,-.0043,0;4.262,-2.5536,0;3.669,-2.9387,0;3.2839,-2.3457,0;5.063,-1.1904,0;4.8551,-2.1686,0;5.4481,-1.7835,0;2.8483,1.7924,0;

Duplicates ChEBI194573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194573.sdf

Formula	C₁₂H₁₄BrN₂O
MW	282.16
InChIKey	DRYZSXZIARYNFR-VDIVNETBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
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	3.32
logP	2.7768
PSA	32.86
MR	68.1816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.64794
PM7_Total_Energy_ev	-2545.69036
PM7_Electronic_Energy_ev	-16441.62184
PM7_Dipole_Debye	18.57576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.9
PM7_LUMO_Energy_ev	-4.576
PM7_COSMO_Area_square_ang	258.69
PM7_COSMO_Volue_cubic_ang	283.31
PM7_Electron_Affinity_ev	4.576
PM7_Ionization_Energy_ev	11.9
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-8.238
PM7_Electronigativity_ev	8.238
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	9.266062807209176
OPENEYE_Name	(6-bromo-1~{H}-indole-3-carbonyl)-trimethyl-ammonium
SMILES	c1cc(cc2c1c(c[nH]2)C(=O)[N+](C)(C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)[nH]cc2C(=O)[N+](C)(C)C
InChI	1/C12H13BrN2O/c1-15(2,3)12(16)10-7-14-11-6-8(13)4-5-9(10)11/h4-7H,1-3H3/p+1/fC12H14BrN2O/h14H/q+1
InChI_3D	1S/C12H13BrN2O/c1-15(2,3)12(16)10-7-14-11-6-8(13)4-5-9(10)11/h4-7H,1-3H3/p+1
AuxInfo	1/5/N:10,11,12,2,1,3,4,8,5,6,7,9,16,13,14,15/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:30nCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;;;;s4s7;s9s10s11s12;d9;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;4.1889,-.4934,0;3.7729,-2.4497,0;4.959,-1.6795,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.6998,-.3894,0;4.6779,-.5974,0;4.2928,-.0043,0;4.262,-2.5536,0;3.669,-2.9387,0;3.2839,-2.3457,0;5.063,-1.1904,0;4.8551,-2.1686,0;5.4481,-1.7835,0;2.8483,1.7924,0;
Duplicates	ChEBI194573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194573.sdf