CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104597_m2_s0_p0_t0 (4777)

Formula C₁₆H₁₆BrN₆

MW 372.25

InChIKey VXIONRNXPYPQLK-MELPVVTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.9963

PSA 83.6

MR 96.7498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 314.25926

PM7_Total_Energy_ev -3510.75861

PM7_Electronic_Energy_ev -25342.29081

PM7_Dipole_Debye 12.63389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.995

PM7_LUMO_Energy_ev -5.121

PM7_COSMO_Area_square_ang 350.05

PM7_COSMO_Volue_cubic_ang 383.91

PM7_Electron_Affinity_ev 5.121

PM7_Ionization_Energy_ev 10.995

PM7_Energy_Gap_ev 5.874

PM7_Global_Hardness_ev 2.937

PM7_Global_Softness_ev 0.34048348655090227

PM7_Chemical_Potential_ev -8.058

PM7_Electronigativity_ev 8.058

PM7_Back_Donation_Energy_ev -0.73425

PM7_Electrophilicity_ev 11.05402860061287

OPENEYE_Name 1-[(~{E})-[4-(3-bromo-1-methyl-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2Br)C)C=NNC(=N)N

Canonical_SMILES NC(=N)N/N=C/c1ccc(cc1)c1n(C)c2n(c1Br)cccc2

InChI 1/C16H15BrN6/c1-22-13-4-2-3-9-23(13)15(17)14(22)12-7-5-11(6-8-12)10-20-21-16(18)19/h2-10H,1H3,(H3,18,19)/p+1/fC16H16BrN6/h18,21H,19H2/q+1

InChI_3D 1S/C16H16BrN6/c1-22-13-4-2-3-9-23(13)15(17)14(22)12-7-5-11(6-8-12)10-20-21-16(18)19/h2-10H,1H3,(H4,18,19,21)/b20-10+

AuxInfo 1/5/N:16,7,8,9,3,4,1,2,10,14,6,5,12,11,13,15,23,17,21,18,22,20,19/E:(5,6)(7,8)(18,19)/F:m/E:(5,6)(7,8)/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCNNNN+NNBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;w15;w14;d10s12d13;d11s12s16;s15;s15s18;s13;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s21;s21;s22;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;7.2962,-.5034,0;9.2961,1.2288,0;3.0029,1.262,0;8.796,2.0948,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;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;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.5462,-.9364,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;10.5461,1.6619,0;10.5461,.7959,0;9.0462,-.0703,0;

Duplicates CHEMBL104597_m2_s0_p0_t0;CHEMBL1626585_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104597_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104597_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104597_m2_s0_p0_t0.sdf

Formula	C₁₆H₁₆BrN₆
MW	372.25
InChIKey	VXIONRNXPYPQLK-MELPVVTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.9963
PSA	83.6
MR	96.7498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	314.25926
PM7_Total_Energy_ev	-3510.75861
PM7_Electronic_Energy_ev	-25342.29081
PM7_Dipole_Debye	12.63389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.995
PM7_LUMO_Energy_ev	-5.121
PM7_COSMO_Area_square_ang	350.05
PM7_COSMO_Volue_cubic_ang	383.91
PM7_Electron_Affinity_ev	5.121
PM7_Ionization_Energy_ev	10.995
PM7_Energy_Gap_ev	5.874
PM7_Global_Hardness_ev	2.937
PM7_Global_Softness_ev	0.34048348655090227
PM7_Chemical_Potential_ev	-8.058
PM7_Electronigativity_ev	8.058
PM7_Back_Donation_Energy_ev	-0.73425
PM7_Electrophilicity_ev	11.05402860061287
OPENEYE_Name	1-[(~{E})-[4-(3-bromo-1-methyl-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2Br)C)C=NNC(=N)N
Canonical_SMILES	NC(=N)N/N=C/c1ccc(cc1)c1n(C)c2n(c1Br)cccc2
InChI	1/C16H15BrN6/c1-22-13-4-2-3-9-23(13)15(17)14(22)12-7-5-11(6-8-12)10-20-21-16(18)19/h2-10H,1H3,(H3,18,19)/p+1/fC16H16BrN6/h18,21H,19H2/q+1
InChI_3D	1S/C16H16BrN6/c1-22-13-4-2-3-9-23(13)15(17)14(22)12-7-5-11(6-8-12)10-20-21-16(18)19/h2-10H,1H3,(H4,18,19,21)/b20-10+
AuxInfo	1/5/N:16,7,8,9,3,4,1,2,10,14,6,5,12,11,13,15,23,17,21,18,22,20,19/E:(5,6)(7,8)(18,19)/F:m/E:(5,6)(7,8)/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCNNNN+NNBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;w15;w14;d10s12d13;d11s12s16;s15;s15s18;s13;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s21;s21;s22;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;7.2962,-.5034,0;9.2961,1.2288,0;3.0029,1.262,0;8.796,2.0948,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;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;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.5462,-.9364,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;10.5461,1.6619,0;10.5461,.7959,0;9.0462,-.0703,0;
Duplicates	CHEMBL104597_m2_s0_p0_t0;CHEMBL1626585_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104597_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104597_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104597_m2_s0_p0_t0.sdf