CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107871_s0_p0_t1 (8423)

Formula C₁₀H₁₀BrN₄

MW 266.12

InChIKey RRHSLWBXSDALEF-DBIWQFKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 3.517

PSA 88.78

MR 65.0295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.38327

PM7_Total_Energy_ev -2323.51354

PM7_Electronic_Energy_ev -13939.71348

PM7_Dipole_Debye 16.505

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.262

PM7_LUMO_Energy_ev -4.858

PM7_COSMO_Area_square_ang 239.37

PM7_COSMO_Volue_cubic_ang 250.95

PM7_Electron_Affinity_ev 4.858

PM7_Ionization_Energy_ev 12.262

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -8.56

PM7_Electronigativity_ev 8.56

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 9.896488384656942

OPENEYE_Name (6-bromo-1-isoquinolyl)-(diaminomethylene)ammonium

SMILES c1cc(cc2c1c(ncc2)[NH+]=C(N)N)Br

Canonical_SMILES Brc1ccc2c(c1)ccnc2[NH]=C(N)N

InChI 1/C10H9BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5H,(H4,12,13,14,15)/p+1/fC10H10BrN4/h15H,12-13H2/q+1

InChI_3D 1S/C10H10BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5,15H,12-13H2

AuxInfo 1/1/N:2,1,3,5,4,7,8,6,9,10,15,12,13,11,14/E:(12,13)/F:m/E:m/rA:25nCCCCCCCCCCNNNN+BrHHHHHHHHHH/rB:d1;;;d3;s1;s3s4d6;s2d4;s6;;s5d9;s10;s10;s9d10;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;2.6125,1.5125,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;4.346,2.0075,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL107871_s0_p0_t1;CHEMBL107871_s0_p7_t0;CHEMBL107871_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t1.sdf

Formula	C₁₀H₁₀BrN₄
MW	266.12
InChIKey	RRHSLWBXSDALEF-DBIWQFKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	3.517
PSA	88.78
MR	65.0295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.38327
PM7_Total_Energy_ev	-2323.51354
PM7_Electronic_Energy_ev	-13939.71348
PM7_Dipole_Debye	16.505
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.262
PM7_LUMO_Energy_ev	-4.858
PM7_COSMO_Area_square_ang	239.37
PM7_COSMO_Volue_cubic_ang	250.95
PM7_Electron_Affinity_ev	4.858
PM7_Ionization_Energy_ev	12.262
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-8.56
PM7_Electronigativity_ev	8.56
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	9.896488384656942
OPENEYE_Name	(6-bromo-1-isoquinolyl)-(diaminomethylene)ammonium
SMILES	c1cc(cc2c1c(ncc2)[NH+]=C(N)N)Br
Canonical_SMILES	Brc1ccc2c(c1)ccnc2[NH]=C(N)N
InChI	1/C10H9BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5H,(H4,12,13,14,15)/p+1/fC10H10BrN4/h15H,12-13H2/q+1
InChI_3D	1S/C10H10BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5,15H,12-13H2
AuxInfo	1/1/N:2,1,3,5,4,7,8,6,9,10,15,12,13,11,14/E:(12,13)/F:m/E:m/rA:25nCCCCCCCCCCNNNN+BrHHHHHHHHHH/rB:d1;;;d3;s1;s3s4d6;s2d4;s6;;s5d9;s10;s10;s9d10;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;2.6125,1.5125,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;4.346,2.0075,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL107871_s0_p0_t1;CHEMBL107871_s0_p7_t0;CHEMBL107871_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t1.sdf