CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111036_s0_p0_t1 (11965)

Formula C₁₆H₁₅N₄

MW 263.32

InChIKey SENXVTQWBOSOPI-AYUQINLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

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 1.85

logP 4.4215

PSA 88.78

MR 82.7655

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.50781

PM7_Total_Energy_ev -2905.51871

PM7_Electronic_Energy_ev -20547.30864

PM7_Dipole_Debye 14.6484

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.997

PM7_LUMO_Energy_ev -4.571

PM7_COSMO_Area_square_ang 289.14

PM7_COSMO_Volue_cubic_ang 317.38

PM7_Electron_Affinity_ev 4.571

PM7_Ionization_Energy_ev 11.997

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -8.284

PM7_Electronigativity_ev 8.284

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 9.2411333153784

OPENEYE_Name diaminomethylene-(5-phenyl-1-isoquinolyl)ammonium

SMILES c1ccc(cc1)c2cccc3c2ccnc3[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1nccc2c1cccc2c1ccccc1)N

InChI 1/C16H14N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10H,(H4,17,18,19,20)/p+1/fC16H15N4/h20H,17-18H2/q+1

InChI_3D 1S/C16H15N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10,20H,17-18H2

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,13,14,12,11,15,16,18,19,17,20/E:(2,3)(5,6)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s5;s9d11;d6s7;d8s12s13;s11;;s10d15;s16;s16;s15d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;/rC:.8747,-4.2597,0;.0067,-3.7631,0;1.7417,-3.7613,0;0,1.0089,0;.8707,1.5185,0;.0056,-2.7579,0;1.7406,-2.7561,0;;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;.8726,-2.2493,0;.8707,-.4993,0;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;.8753,-4.7597,0;-.4257,-4.0142,0;2.1746,-4.0114,0;-.4338,1.2576,0;.8707,2.0185,0;-.4284,-2.5097,0;2.1741,-2.5069,0;-.4326,-.2506,0;2.6011,-1.0053,0;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 CHEMBL111036_s0_p0_t1;CHEMBL111036_s0_p7_t0;CHEMBL111036_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t1.sdf

Formula	C₁₆H₁₅N₄
MW	263.32
InChIKey	SENXVTQWBOSOPI-AYUQINLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
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	1.85
logP	4.4215
PSA	88.78
MR	82.7655
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.50781
PM7_Total_Energy_ev	-2905.51871
PM7_Electronic_Energy_ev	-20547.30864
PM7_Dipole_Debye	14.6484
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.997
PM7_LUMO_Energy_ev	-4.571
PM7_COSMO_Area_square_ang	289.14
PM7_COSMO_Volue_cubic_ang	317.38
PM7_Electron_Affinity_ev	4.571
PM7_Ionization_Energy_ev	11.997
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-8.284
PM7_Electronigativity_ev	8.284
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	9.2411333153784
OPENEYE_Name	diaminomethylene-(5-phenyl-1-isoquinolyl)ammonium
SMILES	c1ccc(cc1)c2cccc3c2ccnc3[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1nccc2c1cccc2c1ccccc1)N
InChI	1/C16H14N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10H,(H4,17,18,19,20)/p+1/fC16H15N4/h20H,17-18H2/q+1
InChI_3D	1S/C16H15N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10,20H,17-18H2
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,13,14,12,11,15,16,18,19,17,20/E:(2,3)(5,6)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s5;s9d11;d6s7;d8s12s13;s11;;s10d15;s16;s16;s15d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;/rC:.8747,-4.2597,0;.0067,-3.7631,0;1.7417,-3.7613,0;0,1.0089,0;.8707,1.5185,0;.0056,-2.7579,0;1.7406,-2.7561,0;;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;.8726,-2.2493,0;.8707,-.4993,0;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;.8753,-4.7597,0;-.4257,-4.0142,0;2.1746,-4.0114,0;-.4338,1.2576,0;.8707,2.0185,0;-.4284,-2.5097,0;2.1741,-2.5069,0;-.4326,-.2506,0;2.6011,-1.0053,0;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	CHEMBL111036_s0_p0_t1;CHEMBL111036_s0_p7_t0;CHEMBL111036_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t1.sdf