CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109215_s0_p0_t1 (9892)

Formula C₁₆H₁₄ClN₄

MW 297.77

InChIKey XHXANQKZHSJXML-AJJHFAAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

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 2.46

logP 5.0749

PSA 88.78

MR 87.7755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.24635

PM7_Total_Energy_ev -3158.90756

PM7_Electronic_Energy_ev -22245.1476

PM7_Dipole_Debye 13.20274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -4.77

PM7_COSMO_Area_square_ang 310.94

PM7_COSMO_Volue_cubic_ang 338.7

PM7_Electron_Affinity_ev 4.77

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -8.3525

PM7_Electronigativity_ev 8.3525

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 9.7368117585485

OPENEYE_Name (4-chloro-7-phenyl-1-isoquinolyl)-(diaminomethylene)ammonium

SMILES c1ccc(cc1)c2ccc3c(c2)c(ncc3Cl)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1ncc(c2c1cc(cc2)c1ccccc1)Cl)N

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)/p+1/fC16H14ClN4/h21H,18-19H2/q+1

InChI_3D 1S/C16H14ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9,21H,18-19H2

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:m/rA:35nCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8d10;d5s6;s7d8s12;d9s10;s11;;s9d15;s16;s16;s15d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;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;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL109215_s0_p0_t1;CHEMBL109215_s0_p7_t0;CHEMBL109215_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t1.sdf

Formula	C₁₆H₁₄ClN₄
MW	297.77
InChIKey	XHXANQKZHSJXML-AJJHFAAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
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	2.46
logP	5.0749
PSA	88.78
MR	87.7755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.24635
PM7_Total_Energy_ev	-3158.90756
PM7_Electronic_Energy_ev	-22245.1476
PM7_Dipole_Debye	13.20274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-4.77
PM7_COSMO_Area_square_ang	310.94
PM7_COSMO_Volue_cubic_ang	338.7
PM7_Electron_Affinity_ev	4.77
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-8.3525
PM7_Electronigativity_ev	8.3525
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	9.7368117585485
OPENEYE_Name	(4-chloro-7-phenyl-1-isoquinolyl)-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)c2ccc3c(c2)c(ncc3Cl)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1ncc(c2c1cc(cc2)c1ccccc1)Cl)N
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)/p+1/fC16H14ClN4/h21H,18-19H2/q+1
InChI_3D	1S/C16H14ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9,21H,18-19H2
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:m/rA:35nCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8d10;d5s6;s7d8s12;d9s10;s11;;s9d15;s16;s16;s15d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;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;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL109215_s0_p0_t1;CHEMBL109215_s0_p7_t0;CHEMBL109215_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109215_s0_p0_t1.sdf