CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104847_m2_p0_t0 (5046)

Formula C₁₈H₁₈BrN₆

MW 398.28

InChIKey GNLGGDMYALCXAC-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 3.0264

PSA 58.12

MR 111.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.64023

PM7_Total_Energy_ev -3783.82156

PM7_Electronic_Energy_ev -28404.30936

PM7_Dipole_Debye 11.6024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -4.514

PM7_COSMO_Area_square_ang 376.73

PM7_COSMO_Volue_cubic_ang 415.86

PM7_Electron_Affinity_ev 4.514

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 5.941

PM7_Global_Hardness_ev 2.9705

PM7_Global_Softness_ev 0.33664366268305

PM7_Chemical_Potential_ev -7.4845

PM7_Electronigativity_ev 7.4845

PM7_Back_Donation_Energy_ev -0.742625

PM7_Electrophilicity_ev 9.429008626493856

OPENEYE_Name ~{N}-[(~{E})-[4-(3-bromo-1-methyl-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine

SMILES c1cc(ccc1c2c(n3c([n+]2C)cccc3)Br)C=NNC4=NCCN4

Canonical_SMILES Brc1n2ccccc2n(c1c1ccc(cc1)/C=N/NC1=NCCN1)C

InChI 1/C18H18BrN6/c1-24-15-4-2-3-11-25(15)17(19)16(24)14-7-5-13(6-8-14)12-22-23-18-20-9-10-21-18/h2-8,11-12H,9-10H2,1H3,(H2,20,21,23)/q+1/f/h20,23H

InChI_3D 1S/C18H18BrN6/c1-24-15-4-2-3-11-25(15)17(19)16(24)14-7-5-13(6-8-14)12-22-23-18-20-9-10-21-18/h2-8,11-12H,9-10H2,1H3,(H2,20,21,23)/b22-12+

AuxInfo 1/1/N:18,11,12,10,3,4,1,2,16,17,13,15,6,5,9,7,8,14,25,19,23,20,24,22,21/E:(5,6)(7,8)(9,10)(20,21)/F:18,11,12,10,3,4,1,2,17,16,13,15,6,5,9,7,8,14,25,23,19,20,24,22,21/E:(5,6)(7,8)/CRV:24+1/rA:43nCCCCCCCCCCCCCCCCCCNNNN+NNBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;s11;d12;;s6;;s16;;d14s16;w15;s8s9s13;s7d9s18;s14s17;s14s20;s8;s1;s2;s3;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s18;s18;s18;s23;s24;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;9.2961,1.2288,0;7.2962,-.5034,0;9.6328,2.8153,0;10.4982,2.3142,0;3.0029,1.262,0;8.8895,2.1442,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2949,1.3348,0;8.7961,.3627,0;3.0028,-2.2695,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.9364,0;9.261,3.1497,0;9.9268,3.2197,0;10.7012,2.7711,0;10.9741,2.161,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.6306,.9642,0;9.0462,-.0703,0;

Duplicates CHEMBL104847_m2_p0_t0;CHEMBL1626855_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104847_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104847_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104847_m2_p0_t0.sdf

Formula	C₁₈H₁₈BrN₆
MW	398.28
InChIKey	GNLGGDMYALCXAC-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	3.0264
PSA	58.12
MR	111.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.64023
PM7_Total_Energy_ev	-3783.82156
PM7_Electronic_Energy_ev	-28404.30936
PM7_Dipole_Debye	11.6024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-4.514
PM7_COSMO_Area_square_ang	376.73
PM7_COSMO_Volue_cubic_ang	415.86
PM7_Electron_Affinity_ev	4.514
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	5.941
PM7_Global_Hardness_ev	2.9705
PM7_Global_Softness_ev	0.33664366268305
PM7_Chemical_Potential_ev	-7.4845
PM7_Electronigativity_ev	7.4845
PM7_Back_Donation_Energy_ev	-0.742625
PM7_Electrophilicity_ev	9.429008626493856
OPENEYE_Name	~{N}-[(~{E})-[4-(3-bromo-1-methyl-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(ccc1c2c(n3c([n+]2C)cccc3)Br)C=NNC4=NCCN4
Canonical_SMILES	Brc1n2ccccc2n(c1c1ccc(cc1)/C=N/NC1=NCCN1)C
InChI	1/C18H18BrN6/c1-24-15-4-2-3-11-25(15)17(19)16(24)14-7-5-13(6-8-14)12-22-23-18-20-9-10-21-18/h2-8,11-12H,9-10H2,1H3,(H2,20,21,23)/q+1/f/h20,23H
InChI_3D	1S/C18H18BrN6/c1-24-15-4-2-3-11-25(15)17(19)16(24)14-7-5-13(6-8-14)12-22-23-18-20-9-10-21-18/h2-8,11-12H,9-10H2,1H3,(H2,20,21,23)/b22-12+
AuxInfo	1/1/N:18,11,12,10,3,4,1,2,16,17,13,15,6,5,9,7,8,14,25,19,23,20,24,22,21/E:(5,6)(7,8)(9,10)(20,21)/F:18,11,12,10,3,4,1,2,17,16,13,15,6,5,9,7,8,14,25,23,19,20,24,22,21/E:(5,6)(7,8)/CRV:24+1/rA:43nCCCCCCCCCCCCCCCCCCNNNN+NNBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;s11;d12;;s6;;s16;;d14s16;w15;s8s9s13;s7d9s18;s14s17;s14s20;s8;s1;s2;s3;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s18;s18;s18;s23;s24;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;9.2961,1.2288,0;7.2962,-.5034,0;9.6328,2.8153,0;10.4982,2.3142,0;3.0029,1.262,0;8.8895,2.1442,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2949,1.3348,0;8.7961,.3627,0;3.0028,-2.2695,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.9364,0;9.261,3.1497,0;9.9268,3.2197,0;10.7012,2.7711,0;10.9741,2.161,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.6306,.9642,0;9.0462,-.0703,0;
Duplicates	CHEMBL104847_m2_p0_t0;CHEMBL1626855_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104847_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104847_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104847_m2_p0_t0.sdf