CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109215_s0_p0_t0 (9891)

Formula C₁₆H₁₃ClN₄

MW 296.76

InChIKey XHXANQKZHSJXML-WQAZJYINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.7336

PSA 74.79

MR 87.7928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.19961

PM7_Total_Energy_ev -3150.94998

PM7_Electronic_Energy_ev -21920.57961

PM7_Dipole_Debye 7.03103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 309.34

PM7_COSMO_Volue_cubic_ang 335.18

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.6234106539656805

OPENEYE_Name 1-(4-chloro-7-phenyl-1-isoquinolyl)guanidine

SMILES c1ccc(cc1)c2ccc3c(c2)c(ncc3Cl)NC(=N)N

Canonical_SMILES NC(=N)Nc1ncc(c2c1cc(cc2)c1ccccc1)Cl

InChI 1/C16H13ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9H,(H4,18,19,20,21)/f/h18,21H,19H2

InChI_3D 1S/C16H13ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9H,(H4,18,19,20,21)

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,9,12,13,10,11,14,15,16,21,18,19,17,20/E:(2,3)(4,5)(18,19)/F:m/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8d10;d5s6;s7d8s12;d9s10;s11;;s9d15;w16;s16;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;/rC:-2.6115,2.5064,0;-1.7484,3.0115,0;-2.6115,1.5063,0;.8707,-.4993,0;-.8764,2.5114,0;-1.7395,1.0063,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;2.6039,-.5053,0;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;2.5983,-1.5053,0;-3.0453,2.7551,0;-1.7506,3.5115,0;-3.0441,1.2557,0;.8712,-.9993,0;-.4449,2.764,0;-1.7395,.5063,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.346,2.0074,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL109215_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t0.sdf

Formula	C₁₆H₁₃ClN₄
MW	296.76
InChIKey	XHXANQKZHSJXML-WQAZJYINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.7336
PSA	74.79
MR	87.7928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.19961
PM7_Total_Energy_ev	-3150.94998
PM7_Electronic_Energy_ev	-21920.57961
PM7_Dipole_Debye	7.03103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	309.34
PM7_COSMO_Volue_cubic_ang	335.18
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.6234106539656805
OPENEYE_Name	1-(4-chloro-7-phenyl-1-isoquinolyl)guanidine
SMILES	c1ccc(cc1)c2ccc3c(c2)c(ncc3Cl)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ncc(c2c1cc(cc2)c1ccccc1)Cl
InChI	1/C16H13ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9H,(H4,18,19,20,21)/f/h18,21H,19H2
InChI_3D	1S/C16H13ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9H,(H4,18,19,20,21)
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,9,12,13,10,11,14,15,16,21,18,19,17,20/E:(2,3)(4,5)(18,19)/F:m/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8d10;d5s6;s7d8s12;d9s10;s11;;s9d15;w16;s16;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;/rC:-2.6115,2.5064,0;-1.7484,3.0115,0;-2.6115,1.5063,0;.8707,-.4993,0;-.8764,2.5114,0;-1.7395,1.0063,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;2.6039,-.5053,0;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;2.5983,-1.5053,0;-3.0453,2.7551,0;-1.7506,3.5115,0;-3.0441,1.2557,0;.8712,-.9993,0;-.4449,2.764,0;-1.7395,.5063,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.346,2.0074,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL109215_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t0.sdf